4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C30H23N3O6S2 — CID 18897975

IUPAC4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)c4ccc(C(=O)O)cc4C(=O)O)c3)c2C#N)cc1
InChIInChI=1S/C30H23N3O6S2/c1-16-6-8-18(9-7-16)25-15-40-28(24(25)14-31)33-26(34)17(2)41-21-5-3-4-20(13-21)32-27(35)22-11-10-19(29(36)37)12-23(22)30(38)39/h3-13,15,17H,1-2H3,(H,32,35)(H,33,34)(H,36,37)(H,38,39)
InChIKeyFSODURRVYMPZMU-UHFFFAOYSA-N
MW585.66 g/mol
LogP6.36
Rot. Bonds9

About 4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18897975) has the molecular formula C30H23N3O6S2 and a molecular weight of 585.66 g/mol. Its IUPAC name is 4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID18897975
Molecular FormulaC30H23N3O6S2
Molecular Weight585.66 g/mol
Exact Mass585.10
IUPAC Name4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)c4ccc(C(=O)O)cc4C(=O)O)c3)c2C#N)cc1
InChIInChI=1S/C30H23N3O6S2/c1-16-6-8-18(9-7-16)25-15-40-28(24(25)14-31)33-26(34)17(2)41-21-5-3-4-20(13-21)32-27(35)22-11-10-19(29(36)37)12-23(22)30(38)39/h3-13,15,17H,1-2H3,(H,32,35)(H,33,34)(H,36,37)(H,38,39)
InChIKeyFSODURRVYMPZMU-UHFFFAOYSA-N
XLogP6.36
TPSA156.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911499
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911501
2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897581
4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18898043
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18911369
4-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18897976
N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18909651
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911598
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911600
N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18910839
2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897680
N-[(E)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19053351

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18897975) is 4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is Cc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)c4ccc(C(=O)O)cc4C(=O)O)c3)c2C#N)cc1.
What is the InChIKey of 4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is FSODURRVYMPZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O6S2/c1-16-6-8-18(9-7-16)25-15-40-28(24(25)14-31)33-26(34)17(2)41-21-5-3-4-20(13-21)32-27(35)22-11-10-19(29(36)37)12-23(22)30(38)39/h3-13,15,17H,1-2H3,(H,32,35)(H,33,34)(H,36,37)(H,38,39).
What are the key properties of 4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 585.66 g/mol, XLogP of 6.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18897975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).