N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C31H29N3O4S — CID 22187892

IUPACN-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2)c1C
InChIInChI=1S/C31H29N3O4S/c1-20-9-7-13-27(21(20)2)33-29(35)22(3)39-26-16-14-24(15-17-26)32-31(37)28(19-25-12-8-18-38-25)34-30(36)23-10-5-4-6-11-23/h4-19,22H,1-3H3,(H,32,37)(H,33,35)(H,34,36)/b28-19-
InChIKeyYGRFSNGYLCEUPG-USHMODERSA-N
MW539.66 g/mol
LogP6.43
Rot. Bonds9

About N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187892) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22187892
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC NameN-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2)c1C
InChIInChI=1S/C31H29N3O4S/c1-20-9-7-13-27(21(20)2)33-29(35)22(3)39-26-16-14-24(15-17-26)32-31(37)28(19-25-12-8-18-38-25)34-30(36)23-10-5-4-6-11-23/h4-19,22H,1-3H3,(H,32,37)(H,33,35)(H,34,36)/b28-19-
InChIKeyYGRFSNGYLCEUPG-USHMODERSA-N
XLogP6.43
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187899
N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188102
N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22188038
3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 22187929
N-[(Z)-1-(furan-2-yl)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 92763132
N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188053
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22187937
N-[(Z)-3-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714599
3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 22188080
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305613
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22188044
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386250

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 22187892) is N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2)c1C.
What is the InChIKey of N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is YGRFSNGYLCEUPG-USHMODERSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-20-9-7-13-27(21(20)2)33-29(35)22(3)39-26-16-14-24(15-17-26)32-31(37)28(19-25-12-8-18-38-25)34-30(36)23-10-5-4-6-11-23/h4-19,22H,1-3H3,(H,32,37)(H,33,35)(H,34,36)/b28-19-.
What are the key properties of N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 539.66 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).