N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide

C20H20N2O2S — CID 35736991

IUPACN-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide
SMILESCSc1ccc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)cc1
InChIInChI=1S/C20H20N2O2S/c1-25-18-11-9-16(10-12-18)21-19(23)13-4-14-2-5-15(6-3-14)20(24)22-17-7-8-17/h2-6,9-13,17H,7-8H2,1H3,(H,21,23)(H,22,24)/b13-4+
InChIKeyDCXRIVQWGKSMOG-YIXHJXPBSA-N
MW352.46 g/mol
LogP3.95
Rot. Bonds6

About N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide (PubChem CID 35736991) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide
PubChem CID35736991
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC NameN-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide
SMILESCSc1ccc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)cc1
InChIInChI=1S/C20H20N2O2S/c1-25-18-11-9-16(10-12-18)21-19(23)13-4-14-2-5-15(6-3-14)20(24)22-17-7-8-17/h2-6,9-13,17H,7-8H2,1H3,(H,21,23)(H,22,24)/b13-4+
InChIKeyDCXRIVQWGKSMOG-YIXHJXPBSA-N
XLogP3.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-acetylanilino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 46568917
N-cyclopropyl-4-[(E)-3-oxo-3-(4-phenylanilino)prop-1-enyl]benzamide
CID 55573881
N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide
CID 55981133
N-cyclopropyl-4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51300094
N-cyclopropyl-4-[(E)-3-(2,3-dihydro-1H-inden-5-ylamino)-3-oxoprop-1-enyl]benzamide
CID 35557202
3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
N-[4-(methylamino)cyclohexyl]-4-methylsulfanylbenzamide
CID 79217136
N-cyclopropyl-4-[(E)-3-(2,5-difluoroanilino)-3-oxoprop-1-enyl]benzamide
CID 35504273
N-cyclopropyl-4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzamide
CID 35556282
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
(4-acetamidophenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 35737555
N-cyclohexyl-4-methylsulfanylbenzamide
CID 60645846

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide (CID 35736991) is N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide is CSc1ccc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)cc1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is DCXRIVQWGKSMOG-YIXHJXPBSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-25-18-11-9-16(10-12-18)21-19(23)13-4-14-2-5-15(6-3-14)20(24)22-17-7-8-17/h2-6,9-13,17H,7-8H2,1H3,(H,21,23)(H,22,24)/b13-4+.
What are the key properties of N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 352.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 35736991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).