5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

C38H30FN5O4S2 — CID 19052438

IUPAC5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(F)cc3)NC(=O)c3ccccc3)c2)c1C#N
InChIInChI=1S/C38H30FN5O4S2/c1-23-31(22-40)38(50-33(23)37(48)41-28-12-7-4-8-13-28)44-34(45)24(2)49-30-15-9-14-29(21-30)42-36(47)32(20-25-16-18-27(39)19-17-25)43-35(46)26-10-5-3-6-11-26/h3-21,24H,1-2H3,(H,41,48)(H,42,47)(H,43,46)(H,44,45)/b32-20+
InChIKeyFFPRHUQZPBUVOH-UZWMFBFFSA-N
MW703.82 g/mol
LogP7.85
Rot. Bonds11

About 5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 19052438) has the molecular formula C38H30FN5O4S2 and a molecular weight of 703.82 g/mol. Its IUPAC name is 5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
PubChem CID19052438
Molecular FormulaC38H30FN5O4S2
Molecular Weight703.82 g/mol
Exact Mass703.17
IUPAC Name5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(F)cc3)NC(=O)c3ccccc3)c2)c1C#N
InChIInChI=1S/C38H30FN5O4S2/c1-23-31(22-40)38(50-33(23)37(48)41-28-12-7-4-8-13-28)44-34(45)24(2)49-30-15-9-14-29(21-30)42-36(47)32(20-25-16-18-27(39)19-17-25)43-35(46)26-10-5-3-6-11-26/h3-21,24H,1-2H3,(H,41,48)(H,42,47)(H,43,46)(H,44,45)/b32-20+
InChIKeyFFPRHUQZPBUVOH-UZWMFBFFSA-N
XLogP7.85
TPSA140.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.82
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19321978
5-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19052042
5-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19051448
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315144
N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19320329
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
4-[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 19310555
N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310525
5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19050920
N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310494
N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19051614
5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19052999

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (CID 19052438) is 5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(F)cc3)NC(=O)c3ccccc3)c2)c1C#N.
What is the InChIKey of 5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The InChIKey is FFPRHUQZPBUVOH-UZWMFBFFSA-N. The full InChI is InChI=1S/C38H30FN5O4S2/c1-23-31(22-40)38(50-33(23)37(48)41-28-12-7-4-8-13-28)44-34(45)24(2)49-30-15-9-14-29(21-30)42-36(47)32(20-25-16-18-27(39)19-17-25)43-35(46)26-10-5-3-6-11-26/h3-21,24H,1-2H3,(H,41,48)(H,42,47)(H,43,46)(H,44,45)/b32-20+.
What are the key properties of 5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 703.82 g/mol, XLogP of 7.85, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 19052438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).