N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C35H29N3O4S — CID 22188038

IUPACN-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C35H29N3O4S/c1-24-11-8-9-17-30(24)37-35(41)32(25-12-4-2-5-13-25)43-29-20-18-27(19-21-29)36-34(40)31(23-28-16-10-22-42-28)38-33(39)26-14-6-3-7-15-26/h2-23,32H,1H3,(H,36,40)(H,37,41)(H,38,39)/b31-23-
InChIKeyNLISKIGZSZCBRE-SXBRIOAWSA-N
MW587.70 g/mol
LogP7.47
Rot. Bonds10

About N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22188038) has the molecular formula C35H29N3O4S and a molecular weight of 587.70 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22188038
Molecular FormulaC35H29N3O4S
Molecular Weight587.70 g/mol
Exact Mass587.19
IUPAC NameN-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C35H29N3O4S/c1-24-11-8-9-17-30(24)37-35(41)32(25-12-4-2-5-13-25)43-29-20-18-27(19-21-29)36-34(40)31(23-28-16-10-22-42-28)38-33(39)26-14-6-3-7-15-26/h2-23,32H,1H3,(H,36,40)(H,37,41)(H,38,39)/b31-23-
InChIKeyNLISKIGZSZCBRE-SXBRIOAWSA-N
XLogP7.47
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide with MolForge

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Related Compounds

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)-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-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22188044
N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190138
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
N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188248
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22186568
N-[(Z)-1-(furan-2-yl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22192420
N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19059390
N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189713
N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22186988
N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190133

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NLISKIGZSZCBRE-SXBRIOAWSA-N. The full InChI is InChI=1S/C35H29N3O4S/c1-24-11-8-9-17-30(24)37-35(41)32(25-12-4-2-5-13-25)43-29-20-18-27(19-21-29)36-34(40)31(23-28-16-10-22-42-28)38-33(39)26-14-6-3-7-15-26/h2-23,32H,1H3,(H,36,40)(H,37,41)(H,38,39)/b31-23-.
What are the key properties of N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 587.70 g/mol, XLogP of 7.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).