ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate

C34H26Cl2N2O6S2 — CID 3550805

IUPACethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OCC)cc1
InChIInChI=1S/C34H26Cl2N2O6S2/c1-3-43-33(41)27-25(19-9-13-23(35)14-10-19)17-45-31(27)37-29(39)21-5-7-22(8-6-21)30(40)38-32-28(34(42)44-4-2)26(18-46-32)20-11-15-24(36)16-12-20/h5-18H,3-4H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyYYIFIXXZPAYAMJ-UHFFFAOYSA-N
MW693.63 g/mol
LogP9.31
Rot. Bonds10

About ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate (PubChem CID 3550805) has the molecular formula C34H26Cl2N2O6S2 and a molecular weight of 693.63 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
PubChem CID3550805
Molecular FormulaC34H26Cl2N2O6S2
Molecular Weight693.63 g/mol
Exact Mass692.06
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OCC)cc1
InChIInChI=1S/C34H26Cl2N2O6S2/c1-3-43-33(41)27-25(19-9-13-23(35)14-10-19)17-45-31(27)37-29(39)21-5-7-22(8-6-21)30(40)38-32-28(34(42)44-4-2)26(18-46-32)20-11-15-24(36)16-12-20/h5-18H,3-4H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyYYIFIXXZPAYAMJ-UHFFFAOYSA-N
XLogP9.31
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.63
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
ethyl 2-[(4-chlorobenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693510
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 87548490
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241784
ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate
CID 3114757
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate (CID 3550805) is ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate?
The InChIKey is YYIFIXXZPAYAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl2N2O6S2/c1-3-43-33(41)27-25(19-9-13-23(35)14-10-19)17-45-31(27)37-29(39)21-5-7-22(8-6-21)30(40)38-32-28(34(42)44-4-2)26(18-46-32)20-11-15-24(36)16-12-20/h5-18H,3-4H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate has a molecular weight of 693.63 g/mol, XLogP of 9.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3550805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).