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

C29H25N3O3S2 — CID 22188714

IUPACN-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C29H25N3O3S2/c1-20(27(33)30-23-10-6-3-7-11-23)37-25-14-12-24(13-15-25)31-29(35)26(18-21-16-17-36-19-21)32-28(34)22-8-4-2-5-9-22/h2-20H,1H3,(H,30,33)(H,31,35)(H,32,34)/b26-18-
InChIKeyXXDWBEFVEQMRKH-ITYLOYPMSA-N
MW527.67 g/mol
LogP6.28
Rot. Bonds9

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

N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22188714) has the molecular formula C29H25N3O3S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
PubChem CID22188714
Molecular FormulaC29H25N3O3S2
Molecular Weight527.67 g/mol
Exact Mass527.13
IUPAC NameN-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C29H25N3O3S2/c1-20(27(33)30-23-10-6-3-7-11-23)37-25-14-12-24(13-15-25)31-29(35)26(18-21-16-17-36-19-21)32-28(34)22-8-4-2-5-9-22/h2-20H,1H3,(H,30,33)(H,31,35)(H,32,34)/b26-18-
InChIKeyXXDWBEFVEQMRKH-ITYLOYPMSA-N
XLogP6.28
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.28
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

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CID 19714817
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
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CID 22188729
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CID 19311953
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CID 19311982
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N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188741
N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189344
N-[(Z)-3-[4-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22192591

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(1-anilino-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-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 22188714) is N-[(Z)-3-[4-(1-anilino-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-anilino-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-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
The InChIKey is XXDWBEFVEQMRKH-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H25N3O3S2/c1-20(27(33)30-23-10-6-3-7-11-23)37-25-14-12-24(13-15-25)31-29(35)26(18-21-16-17-36-19-21)32-28(34)22-8-4-2-5-9-22/h2-20H,1H3,(H,30,33)(H,31,35)(H,32,34)/b26-18-.
What are the key properties of N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 527.67 g/mol, XLogP of 6.28, 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-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).