ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate

C32H31N3O5S2 — CID 18911377

IUPACethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc(C)c3)c2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C32H31N3O5S2/c1-5-40-32(39)26-20(3)27(30(38)33-23-13-7-6-8-14-23)42-31(26)35-28(36)21(4)41-25-16-10-15-24(18-25)34-29(37)22-12-9-11-19(2)17-22/h6-18,21H,5H2,1-4H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyOUQZZUZAPZGINS-UHFFFAOYSA-N
MW601.75 g/mol
LogP7.17
Rot. Bonds10

About ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 18911377) has the molecular formula C32H31N3O5S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID18911377
Molecular FormulaC32H31N3O5S2
Molecular Weight601.75 g/mol
Exact Mass601.17
IUPAC Nameethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc(C)c3)c2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C32H31N3O5S2/c1-5-40-32(39)26-20(3)27(30(38)33-23-13-7-6-8-14-23)42-31(26)35-28(36)21(4)41-25-16-10-15-24(18-25)34-29(37)22-12-9-11-19(2)17-22/h6-18,21H,5H2,1-4H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyOUQZZUZAPZGINS-UHFFFAOYSA-N
XLogP7.17
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908737
ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19053889
ethyl 2-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 23098287
ethyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19053097
ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19052569
ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18911362
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910024
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19053756
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 3132453
ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910618
methyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18909990
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 18911377) is ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc(C)c3)c2)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is OUQZZUZAPZGINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5S2/c1-5-40-32(39)26-20(3)27(30(38)33-23-13-7-6-8-14-23)42-31(26)35-28(36)21(4)41-25-16-10-15-24(18-25)34-29(37)22-12-9-11-19(2)17-22/h6-18,21H,5H2,1-4H3,(H,33,38)(H,34,37)(H,35,36).
What are the key properties of ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 601.75 g/mol, XLogP of 7.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 18911377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).