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

C36H31N3O5S2 — CID 18911607

IUPACmethyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(C)cc3)c2)c2ccccc2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C36H31N3O5S2/c1-22-17-19-25(20-18-22)32(40)38-27-15-10-16-28(21-27)45-31(24-11-6-4-7-12-24)34(42)39-35-29(36(43)44-3)23(2)30(46-35)33(41)37-26-13-8-5-9-14-26/h4-21,31H,1-3H3,(H,37,41)(H,38,40)(H,39,42)
InChIKeyVJEYMAWFFPTZBX-UHFFFAOYSA-N
MW649.79 g/mol
LogP8.13
Rot. Bonds10

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

methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 18911607) has the molecular formula C36H31N3O5S2 and a molecular weight of 649.79 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID18911607
Molecular FormulaC36H31N3O5S2
Molecular Weight649.79 g/mol
Exact Mass649.17
IUPAC Namemethyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(C)cc3)c2)c2ccccc2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C36H31N3O5S2/c1-22-17-19-25(20-18-22)32(40)38-27-15-10-16-28(21-27)45-31(24-11-6-4-7-12-24)34(42)39-35-29(36(43)44-3)23(2)30(46-35)33(41)37-26-13-8-5-9-14-26/h4-21,31H,1-3H3,(H,37,41)(H,38,40)(H,39,42)
InChIKeyVJEYMAWFFPTZBX-UHFFFAOYSA-N
XLogP8.13
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18909990
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19054779
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218
methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910749
methyl 6-acetyl-2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18910020
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 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911377
4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899705
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131035
methyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18908824
4-methyl-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18907255

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 18911607) is methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(C)cc3)c2)c2ccccc2)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is VJEYMAWFFPTZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O5S2/c1-22-17-19-25(20-18-22)32(40)38-27-15-10-16-28(21-27)45-31(24-11-6-4-7-12-24)34(42)39-35-29(36(43)44-3)23(2)30(46-35)33(41)37-26-13-8-5-9-14-26/h4-21,31H,1-3H3,(H,37,41)(H,38,40)(H,39,42).
What are the key properties of methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 649.79 g/mol, XLogP of 8.13, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 18911607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).