1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate

C39H42N2O6S3 — CID 172837472

IUPAC1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate
SMILESCC(=O)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.COC(=O)c1ccc(C(=O)NN=C(C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)s1
InChIInChI=1S/C23H24N2O4S2.C16H18O2S/c1-13(24-25-21(27)17-10-11-18(31-17)22(28)29-5)16-12-30-20(19(16)26)14-6-8-15(9-7-14)23(2,3)4;1-10(17)13-9-19-15(14(13)18)11-5-7-12(8-6-11)16(2,3)4/h6-12,26H,1-5H3,(H,25,27);5-9,18H,1-4H3
InChIKeyWIQJOLPAMUQSLW-UHFFFAOYSA-N
MW730.97 g/mol
LogP10.04
Rot. Bonds7

About 1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate

1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate (PubChem CID 172837472) has the molecular formula C39H42N2O6S3 and a molecular weight of 730.97 g/mol. Its IUPAC name is 1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate
PubChem CID172837472
Molecular FormulaC39H42N2O6S3
Molecular Weight730.97 g/mol
Exact Mass730.22
IUPAC Name1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate
SMILESCC(=O)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.COC(=O)c1ccc(C(=O)NN=C(C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)s1
InChIInChI=1S/C23H24N2O4S2.C16H18O2S/c1-13(24-25-21(27)17-10-11-18(31-17)22(28)29-5)16-12-30-20(19(16)26)14-6-8-15(9-7-14)23(2,3)4;1-10(17)13-9-19-15(14(13)18)11-5-7-12(8-6-11)16(2,3)4/h6-12,26H,1-5H3,(H,25,27);5-9,18H,1-4H3
InChIKeyWIQJOLPAMUQSLW-UHFFFAOYSA-N
XLogP10.04
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.97
LogP ≤ 510.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 73224811
methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate
CID 58209668
5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 78107502
2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide
CID 59539326
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid
CID 59693208
5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 42634489
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-nitrosobenzoic acid
CID 88999104
4-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-3-methyl-2-nitrobenzoic acid
CID 173184146
5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 59539261
methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
CID 59693205
2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide
CID 59611671
2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
CID 73224891

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate?
The IUPAC name of 1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate (CID 172837472) is 1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for 1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate?
The canonical SMILES for 1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate is CC(=O)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.COC(=O)c1ccc(C(=O)NN=C(C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)s1.
What is the InChIKey of 1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate?
The InChIKey is WIQJOLPAMUQSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S2.C16H18O2S/c1-13(24-25-21(27)17-10-11-18(31-17)22(28)29-5)16-12-30-20(19(16)26)14-6-8-15(9-7-14)23(2,3)4;1-10(17)13-9-19-15(14(13)18)11-5-7-12(8-6-11)16(2,3)4/h6-12,26H,1-5H3,(H,25,27);5-9,18H,1-4H3.
What are the key properties of 1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate?
1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate has a molecular weight of 730.97 g/mol, XLogP of 10.04, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 172837472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).