(E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide

C19H16ClN3O2S — CID 6003265

IUPAC(E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3Cl)c2C#N)C1
InChIInChI=1S/C19H16ClN3O2S/c1-12(24)23-9-8-14-15(10-21)19(26-17(14)11-23)22-18(25)7-6-13-4-2-3-5-16(13)20/h2-7H,8-9,11H2,1H3,(H,22,25)/b7-6+
InChIKeyZIWVSWJHCPCADY-VOTSOKGWSA-N
MW385.88 g/mol
LogP3.83
Rot. Bonds3

About (E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide

(E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 6003265) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is (E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide
PubChem CID6003265
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name(E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3Cl)c2C#N)C1
InChIInChI=1S/C19H16ClN3O2S/c1-12(24)23-9-8-14-15(10-21)19(26-17(14)11-23)22-18(25)7-6-13-4-2-3-5-16(13)20/h2-7H,8-9,11H2,1H3,(H,22,25)/b7-6+
InChIKeyZIWVSWJHCPCADY-VOTSOKGWSA-N
XLogP3.83
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide (CID 6003265) is (E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide is CC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3Cl)c2C#N)C1.
What is the InChIKey of (E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is ZIWVSWJHCPCADY-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-12(24)23-9-8-14-15(10-21)19(26-17(14)11-23)22-18(25)7-6-13-4-2-3-5-16(13)20/h2-7H,8-9,11H2,1H3,(H,22,25)/b7-6+.
What are the key properties of (E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide?
(E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 385.88 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 6003265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).