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

C30H27N3O4S — CID 22187899

IUPACN-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C30H27N3O4S/c1-20-8-6-11-24(18-20)32-28(34)21(2)38-26-15-13-23(14-16-26)31-30(36)27(19-25-12-7-17-37-25)33-29(35)22-9-4-3-5-10-22/h3-19,21H,1-2H3,(H,31,36)(H,32,34)(H,33,35)/b27-19-
InChIKeyRDORNFBUAXAOMY-DIBXZPPDSA-N
MW525.63 g/mol
LogP6.12
Rot. Bonds9

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

N-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187899) has the molecular formula C30H27N3O4S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22187899
Molecular FormulaC30H27N3O4S
Molecular Weight525.63 g/mol
Exact Mass525.17
IUPAC NameN-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C30H27N3O4S/c1-20-8-6-11-24(18-20)32-28(34)21(2)38-26-15-13-23(14-16-26)31-30(36)27(19-25-12-7-17-37-25)33-29(35)22-9-4-3-5-10-22/h3-19,21H,1-2H3,(H,31,36)(H,32,34)(H,33,35)/b27-19-
InChIKeyRDORNFBUAXAOMY-DIBXZPPDSA-N
XLogP6.12
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 56.12
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)-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)-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
3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 22187929
N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188739
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-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313684
N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313375
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
N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19715105
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-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313685
N-[(Z)-3-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189996

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RDORNFBUAXAOMY-DIBXZPPDSA-N. The full InChI is InChI=1S/C30H27N3O4S/c1-20-8-6-11-24(18-20)32-28(34)21(2)38-26-15-13-23(14-16-26)31-30(36)27(19-25-12-7-17-37-25)33-29(35)22-9-4-3-5-10-22/h3-19,21H,1-2H3,(H,31,36)(H,32,34)(H,33,35)/b27-19-.
What are the key properties of N-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 525.63 g/mol, XLogP of 6.12, 9 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-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).