(E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

C15H8ClN3OS2 — CID 92534733

IUPAC(E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1sc2ccccc2c1Cl)C(=O)Nc1nccs1
InChIInChI=1S/C15H8ClN3OS2/c16-13-10-3-1-2-4-11(10)22-12(13)7-9(8-17)14(20)19-15-18-5-6-21-15/h1-7H,(H,18,19,20)/b9-7+
InChIKeyPBCPPJDIYHJFID-VQHVLOKHSA-N
MW345.84 g/mol
LogP4.56
Rot. Bonds3

About (E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 92534733) has the molecular formula C15H8ClN3OS2 and a molecular weight of 345.84 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID92534733
Molecular FormulaC15H8ClN3OS2
Molecular Weight345.84 g/mol
Exact Mass344.98
IUPAC Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1sc2ccccc2c1Cl)C(=O)Nc1nccs1
InChIInChI=1S/C15H8ClN3OS2/c16-13-10-3-1-2-4-11(10)22-12(13)7-9(8-17)14(20)19-15-18-5-6-21-15/h1-7H,(H,18,19,20)/b9-7+
InChIKeyPBCPPJDIYHJFID-VQHVLOKHSA-N
XLogP4.56
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.84
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
(E)-2-cyano-3-(2-methylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714162
(E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 40646479
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9446836
(E)-2-cyano-3-(2-propoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 19206693
(E)-2-cyano-3-(2-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714174
(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913286
(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 48836700
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212254
(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913111
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9211056
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623318

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 92534733) is (E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is N#C/C(=C\c1sc2ccccc2c1Cl)C(=O)Nc1nccs1.
What is the InChIKey of (E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is PBCPPJDIYHJFID-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H8ClN3OS2/c16-13-10-3-1-2-4-11(10)22-12(13)7-9(8-17)14(20)19-15-18-5-6-21-15/h1-7H,(H,18,19,20)/b9-7+.
What are the key properties of (E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 345.84 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 92534733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).