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

C31H29N3O4S — CID 19310881

IUPACN-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESCC(C)c1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C31H29N3O4S/c1-21(2)22-13-15-24(16-14-22)32-29(35)20-39-27-12-6-10-25(18-27)33-31(37)28(19-26-11-7-17-38-26)34-30(36)23-8-4-3-5-9-23/h3-19,21H,20H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/b28-19-
InChIKeyOIGLUNJBAOPPKV-USHMODERSA-N
MW539.66 g/mol
LogP6.54
Rot. Bonds10

About 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

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 (PubChem CID 19310881) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19310881
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC NameN-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESCC(C)c1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C31H29N3O4S/c1-21(2)22-13-15-24(16-14-22)32-29(35)20-39-27-12-6-10-25(18-27)33-31(37)28(19-26-11-7-17-38-26)34-30(36)23-8-4-3-5-9-23/h3-19,21H,20H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/b28-19-
InChIKeyOIGLUNJBAOPPKV-USHMODERSA-N
XLogP6.54
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.54
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-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide with MolForge

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Related Compounds

4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19310907
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
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19311195
N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310854
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19311203
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310913
N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311191
N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19309441
N-[(Z)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310888
N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308001
N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311162

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is OIGLUNJBAOPPKV-USHMODERSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-21(2)22-13-15-24(16-14-22)32-29(35)20-39-27-12-6-10-25(18-27)33-31(37)28(19-26-11-7-17-38-26)34-30(36)23-8-4-3-5-9-23/h3-19,21H,20H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/b28-19-.
What are the key properties of 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?
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 has a molecular weight of 539.66 g/mol, XLogP of 6.54, 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-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).