N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C27H22N4O4S — CID 19714607

IUPACN-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)Nc1ccccn1
InChIInChI=1S/C27H22N4O4S/c32-25(31-24-10-4-5-15-28-24)18-36-22-13-11-20(12-14-22)29-27(34)23(17-21-9-6-16-35-21)30-26(33)19-7-2-1-3-8-19/h1-17H,18H2,(H,29,34)(H,30,33)(H,28,31,32)/b23-17-
InChIKeyQAJTXPHVULWWTO-QJOMJCCJSA-N
MW498.56 g/mol
LogP4.82
Rot. Bonds9

About N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19714607) has the molecular formula C27H22N4O4S and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19714607
Molecular FormulaC27H22N4O4S
Molecular Weight498.56 g/mol
Exact Mass498.14
IUPAC NameN-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)Nc1ccccn1
InChIInChI=1S/C27H22N4O4S/c32-25(31-24-10-4-5-15-28-24)18-36-22-13-11-20(12-14-22)29-27(34)23(17-21-9-6-16-35-21)30-26(33)19-7-2-1-3-8-19/h1-17H,18H2,(H,29,34)(H,30,33)(H,28,31,32)/b23-17-
InChIKeyQAJTXPHVULWWTO-QJOMJCCJSA-N
XLogP4.82
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187950
4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19310907
N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19713809
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783498
N-[(Z)-1-(furan-2-yl)-3-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310885
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310855
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)-1-(furan-2-yl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310881
N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310854
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19713411

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)Nc1ccccn1.
What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is QAJTXPHVULWWTO-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H22N4O4S/c32-25(31-24-10-4-5-15-28-24)18-36-22-13-11-20(12-14-22)29-27(34)23(17-21-9-6-16-35-21)30-26(33)19-7-2-1-3-8-19/h1-17H,18H2,(H,29,34)(H,30,33)(H,28,31,32)/b23-17-.
What are the key properties of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 498.56 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).