N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C28H21ClN2O4S — CID 22783498

IUPACN-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)c2ccc(Cl)cc2)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C28H21ClN2O4S/c29-21-10-8-19(9-11-21)26(32)18-36-24-14-12-22(13-15-24)30-28(34)25(17-23-7-4-16-35-23)31-27(33)20-5-2-1-3-6-20/h1-17H,18H2,(H,30,34)(H,31,33)/b25-17-
InChIKeyQKULXNNPVRBGBW-UQQQWYQISA-N
MW517.01 g/mol
LogP6.32
Rot. Bonds9

About N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783498) has the molecular formula C28H21ClN2O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22783498
Molecular FormulaC28H21ClN2O4S
Molecular Weight517.01 g/mol
Exact Mass516.09
IUPAC NameN-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)c2ccc(Cl)cc2)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C28H21ClN2O4S/c29-21-10-8-19(9-11-21)26(32)18-36-24-14-12-22(13-15-24)30-28(34)25(17-23-7-4-16-35-23)31-27(33)20-5-2-1-3-6-20/h1-17H,18H2,(H,30,34)(H,31,33)/b25-17-
InChIKeyQKULXNNPVRBGBW-UQQQWYQISA-N
XLogP6.32
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 56.32
H-Bond Donors ≤ 52
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)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187950
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783618
N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187988
N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22193383
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22783378
N-[(E)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274338
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714607
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783258
4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19310907
N-[3-oxo-3-(4-phenacylsulfanylanilino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 74017485
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 22783498) is N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)c2ccc(Cl)cc2)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QKULXNNPVRBGBW-UQQQWYQISA-N. The full InChI is InChI=1S/C28H21ClN2O4S/c29-21-10-8-19(9-11-21)26(32)18-36-24-14-12-22(13-15-24)30-28(34)25(17-23-7-4-16-35-23)31-27(33)20-5-2-1-3-6-20/h1-17H,18H2,(H,30,34)(H,31,33)/b25-17-.
What are the key properties of N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 517.01 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).