(E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide

C18H13ClN2OS2 — CID 176948586

IUPAC(E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccccn2)s1)Nc1cccc(Cl)c1
InChIInChI=1S/C18H13ClN2OS2/c19-13-4-3-5-14(12-13)21-16(22)9-7-15-8-10-18(23-15)24-17-6-1-2-11-20-17/h1-12H,(H,21,22)/b9-7+
InChIKeyPCOQXRVAKCOLGZ-VQHVLOKHSA-N
MW372.90 g/mol
LogP5.60
Rot. Bonds5

About (E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide

(E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide (PubChem CID 176948586) has the molecular formula C18H13ClN2OS2 and a molecular weight of 372.90 g/mol. Its IUPAC name is (E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide
PubChem CID176948586
Molecular FormulaC18H13ClN2OS2
Molecular Weight372.90 g/mol
Exact Mass372.02
IUPAC Name(E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccccn2)s1)Nc1cccc(Cl)c1
InChIInChI=1S/C18H13ClN2OS2/c19-13-4-3-5-14(12-13)21-16(22)9-7-15-8-10-18(23-15)24-17-6-1-2-11-20-17/h1-12H,(H,21,22)/b9-7+
InChIKeyPCOQXRVAKCOLGZ-VQHVLOKHSA-N
XLogP5.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789534
(E)-N-(3-chlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 922964
(E)-N-(3-bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 129245252
3-(2-chlorophenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 692536
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
(E)-N-(3-chlorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148186
(E)-N-(3-chlorophenyl)-3-quinoxalin-2-ylprop-2-enamide
CID 26086334
(E)-3-(5-chlorothiophen-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 24610674
3-(3-chlorophenyl)-N-pyridin-2-ylprop-2-enamide
CID 4677727
N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide
CID 123515071
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
CID 53385625

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide (CID 176948586) is (E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(Sc2ccccn2)s1)Nc1cccc(Cl)c1.
What is the InChIKey of (E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide?
The InChIKey is PCOQXRVAKCOLGZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H13ClN2OS2/c19-13-4-3-5-14(12-13)21-16(22)9-7-15-8-10-18(23-15)24-17-6-1-2-11-20-17/h1-12H,(H,21,22)/b9-7+.
What are the key properties of (E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide?
(E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide has a molecular weight of 372.90 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chlorophenyl)-3-(5-pyridin-2-ylsulfanylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 176948586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).