N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C30H27N3O3S2 — CID 22188739

IUPACN-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESCc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C30H27N3O3S2/c1-20-7-6-10-25(17-20)32-28(34)21(2)38-26-13-11-24(12-14-26)31-30(36)27(18-22-15-16-37-19-22)33-29(35)23-8-4-3-5-9-23/h3-19,21H,1-2H3,(H,31,36)(H,32,34)(H,33,35)/b27-18-
InChIKeyMPJXRXJKDVJEMO-IMRQLAEWSA-N
MW541.70 g/mol
LogP6.59
Rot. Bonds9

About N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22188739) has the molecular formula C30H27N3O3S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
PubChem CID22188739
Molecular FormulaC30H27N3O3S2
Molecular Weight541.70 g/mol
Exact Mass541.15
IUPAC NameN-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESCc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C30H27N3O3S2/c1-20-7-6-10-25(17-20)32-28(34)21(2)38-26-13-11-24(12-14-26)31-30(36)27(18-22-15-16-37-19-22)33-29(35)23-8-4-3-5-9-23/h3-19,21H,1-2H3,(H,31,36)(H,32,34)(H,33,35)/b27-18-
InChIKeyMPJXRXJKDVJEMO-IMRQLAEWSA-N
XLogP6.59
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide with MolForge

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Related Compounds

N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188714
N-[(Z)-3-[3-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19311953
N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188755
N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19714817
N-[(Z)-3-[3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19311982
N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188729
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-[(Z)-1-(furan-2-yl)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187899
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-[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
N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19311943

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The InChIKey is MPJXRXJKDVJEMO-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H27N3O3S2/c1-20-7-6-10-25(17-20)32-28(34)21(2)38-26-13-11-24(12-14-26)31-30(36)27(18-22-15-16-37-19-22)33-29(35)23-8-4-3-5-9-23/h3-19,21H,1-2H3,(H,31,36)(H,32,34)(H,33,35)/b27-18-.
What are the key properties of N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 541.70 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).