ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C37H33N3O6S2 — CID 18910024

IUPACethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(OC)cc3)c2)c2ccccc2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C37H33N3O6S2/c1-4-46-37(44)30-23(2)31(34(42)38-26-14-9-6-10-15-26)48-36(30)40-35(43)32(24-12-7-5-8-13-24)47-29-17-11-16-27(22-29)39-33(41)25-18-20-28(45-3)21-19-25/h5-22,32H,4H2,1-3H3,(H,38,42)(H,39,41)(H,40,43)
InChIKeyKMLRJBHPLVCBDD-UHFFFAOYSA-N
MW679.82 g/mol
LogP8.22
Rot. Bonds12

About ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 18910024) has the molecular formula C37H33N3O6S2 and a molecular weight of 679.82 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID18910024
Molecular FormulaC37H33N3O6S2
Molecular Weight679.82 g/mol
Exact Mass679.18
IUPAC Nameethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(OC)cc3)c2)c2ccccc2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C37H33N3O6S2/c1-4-46-37(44)30-23(2)31(34(42)38-26-14-9-6-10-15-26)48-36(30)40-35(43)32(24-12-7-5-8-13-24)47-29-17-11-16-27(22-29)39-33(41)25-18-20-28(45-3)21-19-25/h5-22,32H,4H2,1-3H3,(H,38,42)(H,39,41)(H,40,43)
InChIKeyKMLRJBHPLVCBDD-UHFFFAOYSA-N
XLogP8.22
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911607
methyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18909990
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18910015
ethyl 2-benzamido-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2167737
ethyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19052536
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908737
ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911377
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18912987
ethyl 2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909873
ethyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909603
4-methoxy-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903762

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 18910024) is ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(OC)cc3)c2)c2ccccc2)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is KMLRJBHPLVCBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O6S2/c1-4-46-37(44)30-23(2)31(34(42)38-26-14-9-6-10-15-26)48-36(30)40-35(43)32(24-12-7-5-8-13-24)47-29-17-11-16-27(22-29)39-33(41)25-18-20-28(45-3)21-19-25/h5-22,32H,4H2,1-3H3,(H,38,42)(H,39,41)(H,40,43).
What are the key properties of ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 679.82 g/mol, XLogP of 8.22, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 18910024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).