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

C28H24N4O3S2 — CID 19714817

IUPACN-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccncc1
InChIInChI=1S/C28H24N4O3S2/c1-19(26(33)30-23-11-14-29-15-12-23)37-24-9-7-22(8-10-24)31-28(35)25(17-20-13-16-36-18-20)32-27(34)21-5-3-2-4-6-21/h2-19H,1H3,(H,31,35)(H,32,34)(H,29,30,33)/b25-17-
InChIKeyUTQUDLGAKUHKON-UQQQWYQISA-N
MW528.66 g/mol
LogP5.67
Rot. Bonds9

About 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

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 (PubChem CID 19714817) has the molecular formula C28H24N4O3S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
PubChem CID19714817
Molecular FormulaC28H24N4O3S2
Molecular Weight528.66 g/mol
Exact Mass528.13
IUPAC NameN-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccncc1
InChIInChI=1S/C28H24N4O3S2/c1-19(26(33)30-23-11-14-29-15-12-23)37-24-9-7-22(8-10-24)31-28(35)25(17-20-13-16-36-18-20)32-27(34)21-5-3-2-4-6-21/h2-19H,1H3,(H,31,35)(H,32,34)(H,29,30,33)/b25-17-
InChIKeyUTQUDLGAKUHKON-UQQQWYQISA-N
XLogP5.67
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[4-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188739
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-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19715273
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)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19713848
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-[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-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188914
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
N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22784251
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Sc1ccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccncc1.
What is the InChIKey of 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?
The InChIKey is UTQUDLGAKUHKON-UQQQWYQISA-N. The full InChI is InChI=1S/C28H24N4O3S2/c1-19(26(33)30-23-11-14-29-15-12-23)37-24-9-7-22(8-10-24)31-28(35)25(17-20-13-16-36-18-20)32-27(34)21-5-3-2-4-6-21/h2-19H,1H3,(H,31,35)(H,32,34)(H,29,30,33)/b25-17-.
What are the key properties of 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?
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 has a molecular weight of 528.66 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19714817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).