4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate

C102H106Cl2N4O12S10 — CID 159312634

IUPAC4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate
SMILESC/C(=N\CC(=S)Cc1ccc(C(=O)O)c(Cl)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.C/C(=N\CC(=S)Cc1ccc(C(=O)O)s1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.COC(=O)c1ccc(CC(=S)C/N=C(\C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)cc1Cl.COC(=O)c1ccc(CC(=S)C/N=C(\C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)s1
InChIInChI=1S/C27H28ClNO3S2.C26H26ClNO3S2.C25H27NO3S3.C24H25NO3S3/c1-16(29-14-20(33)12-17-6-11-21(23(28)13-17)26(31)32-5)22-15-34-25(24(22)30)18-7-9-19(10-8-18)27(2,3)4;1-15(28-13-19(32)11-16-5-10-20(25(30)31)22(27)12-16)21-14-33-24(23(21)29)17-6-8-18(9-7-17)26(2,3)4;1-15(26-13-18(30)12-19-10-11-21(32-19)24(28)29-5)20-14-31-23(22(20)27)16-6-8-17(9-7-16)25(2,3)4;1-14(25-12-17(29)11-18-9-10-20(31-18)23(27)28)19-13-30-22(21(19)26)15-5-7-16(8-6-15)24(2,3)4/h6-11,13,15,30H,12,14H2,1-5H3;5-10,12,14,29H,11,13H2,1-4H3,(H,30,31);6-11,14,27H,12-13H2,1-5H3;5-10,13,26H,11-12H2,1-4H3,(H,27,28)/b29-16+;28-15+;26-15+;25-14+
InChIKeyLCSXYAIBZWBARB-JWZLAJRISA-N
MW1971.56 g/mol
LogP27.76
Rot. Bonds28

About 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate

4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate (PubChem CID 159312634) has the molecular formula C102H106Cl2N4O12S10 and a molecular weight of 1971.56 g/mol. Its IUPAC name is 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate
PubChem CID159312634
Molecular FormulaC102H106Cl2N4O12S10
Molecular Weight1971.56 g/mol
Exact Mass1968.44
IUPAC Name4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate
SMILESC/C(=N\CC(=S)Cc1ccc(C(=O)O)c(Cl)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.C/C(=N\CC(=S)Cc1ccc(C(=O)O)s1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.COC(=O)c1ccc(CC(=S)C/N=C(\C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)cc1Cl.COC(=O)c1ccc(CC(=S)C/N=C(\C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)s1
InChIInChI=1S/C27H28ClNO3S2.C26H26ClNO3S2.C25H27NO3S3.C24H25NO3S3/c1-16(29-14-20(33)12-17-6-11-21(23(28)13-17)26(31)32-5)22-15-34-25(24(22)30)18-7-9-19(10-8-18)27(2,3)4;1-15(28-13-19(32)11-16-5-10-20(25(30)31)22(27)12-16)21-14-33-24(23(21)29)17-6-8-18(9-7-17)26(2,3)4;1-15(26-13-18(30)12-19-10-11-21(32-19)24(28)29-5)20-14-31-23(22(20)27)16-6-8-17(9-7-16)25(2,3)4;1-14(25-12-17(29)11-18-9-10-20(31-18)23(27)28)19-13-30-22(21(19)26)15-5-7-16(8-6-15)24(2,3)4/h6-11,13,15,30H,12,14H2,1-5H3;5-10,12,14,29H,11,13H2,1-4H3,(H,30,31);6-11,14,27H,12-13H2,1-5H3;5-10,13,26H,11-12H2,1-4H3,(H,27,28)/b29-16+;28-15+;26-15+;25-14+
InChIKeyLCSXYAIBZWBARB-JWZLAJRISA-N
XLogP27.76
TPSA257.56 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001971.56
LogP ≤ 527.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate?
The IUPAC name of 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate (CID 159312634) is 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate.
What is the SMILES notation for 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate?
The canonical SMILES for 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate is C/C(=N\CC(=S)Cc1ccc(C(=O)O)c(Cl)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.C/C(=N\CC(=S)Cc1ccc(C(=O)O)s1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.COC(=O)c1ccc(CC(=S)C/N=C(\C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)cc1Cl.COC(=O)c1ccc(CC(=S)C/N=C(\C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)s1.
What is the InChIKey of 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate?
The InChIKey is LCSXYAIBZWBARB-JWZLAJRISA-N. The full InChI is InChI=1S/C27H28ClNO3S2.C26H26ClNO3S2.C25H27NO3S3.C24H25NO3S3/c1-16(29-14-20(33)12-17-6-11-21(23(28)13-17)26(31)32-5)22-15-34-25(24(22)30)18-7-9-19(10-8-18)27(2,3)4;1-15(28-13-19(32)11-16-5-10-20(25(30)31)22(27)12-16)21-14-33-24(23(21)29)17-6-8-18(9-7-17)26(2,3)4;1-15(26-13-18(30)12-19-10-11-21(32-19)24(28)29-5)20-14-31-23(22(20)27)16-6-8-17(9-7-16)25(2,3)4;1-14(25-12-17(29)11-18-9-10-20(31-18)23(27)28)19-13-30-22(21(19)26)15-5-7-16(8-6-15)24(2,3)4/h6-11,13,15,30H,12,14H2,1-5H3;5-10,12,14,29H,11,13H2,1-4H3,(H,30,31);6-11,14,27H,12-13H2,1-5H3;5-10,13,26H,11-12H2,1-4H3,(H,27,28)/b29-16+;28-15+;26-15+;25-14+.
What are the key properties of 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate?
4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate has a molecular weight of 1971.56 g/mol, XLogP of 27.76, 28 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoic acid;5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylic acid;methyl 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]-2-chlorobenzoate;methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate is sourced from PubChem (CID 159312634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).