N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide

C29H25N3O2S2 — CID 18911499

IUPACN-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3scc(-c4ccc(C)cc4)c3C#N)c2)cc1
InChIInChI=1S/C29H25N3O2S2/c1-18-7-11-21(12-8-18)26-17-35-29(25(26)16-30)32-27(33)20(3)36-24-6-4-5-23(15-24)31-28(34)22-13-9-19(2)10-14-22/h4-15,17,20H,1-3H3,(H,31,34)(H,32,33)
InChIKeyOHULCCROPMELFE-UHFFFAOYSA-N
MW511.67 g/mol
LogP7.28
Rot. Bonds7

About N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide

N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 18911499) has the molecular formula C29H25N3O2S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
PubChem CID18911499
Molecular FormulaC29H25N3O2S2
Molecular Weight511.67 g/mol
Exact Mass511.14
IUPAC NameN-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3scc(-c4ccc(C)cc4)c3C#N)c2)cc1
InChIInChI=1S/C29H25N3O2S2/c1-18-7-11-21(12-8-18)26-17-35-29(25(26)16-30)32-27(33)20(3)36-24-6-4-5-23(15-24)31-28(34)22-13-9-19(2)10-14-22/h4-15,17,20H,1-3H3,(H,31,34)(H,32,33)
InChIKeyOHULCCROPMELFE-UHFFFAOYSA-N
XLogP7.28
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911501
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18911369
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
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-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18909651
2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897581
N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18910839
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
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18911466
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-cyano-4-phenylthiophen-2-yl)propanamide
CID 19317883
4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898241

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide (CID 18911499) is N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3scc(-c4ccc(C)cc4)c3C#N)c2)cc1.
What is the InChIKey of N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is OHULCCROPMELFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S2/c1-18-7-11-21(12-8-18)26-17-35-29(25(26)16-30)32-27(33)20(3)36-24-6-4-5-23(15-24)31-28(34)22-13-9-19(2)10-14-22/h4-15,17,20H,1-3H3,(H,31,34)(H,32,33).
What are the key properties of N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide?
N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 511.67 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 18911499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).