N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide

C19H14ClN3O2S — CID 126798223

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C#N)=Cc1cnc2ccsc2c1
InChIInChI=1S/C19H14ClN3O2S/c1-11-5-16(17(25-2)8-14(11)20)23-19(24)13(9-21)6-12-7-18-15(22-10-12)3-4-26-18/h3-8,10H,1-2H3,(H,23,24)
InChIKeyWJLTYARMWSMABD-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.81
Rot. Bonds4

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide (PubChem CID 126798223) has the molecular formula C19H14ClN3O2S and a molecular weight of 383.86 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide
PubChem CID126798223
Molecular FormulaC19H14ClN3O2S
Molecular Weight383.86 g/mol
Exact Mass383.05
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C#N)=Cc1cnc2ccsc2c1
InChIInChI=1S/C19H14ClN3O2S/c1-11-5-16(17(25-2)8-14(11)20)23-19(24)13(9-21)6-12-7-18-15(22-10-12)3-4-26-18/h3-8,10H,1-2H3,(H,23,24)
InChIKeyWJLTYARMWSMABD-UHFFFAOYSA-N
XLogP4.81
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.81
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

(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide
CID 132968542
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 9353212
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582706
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-quinoxalin-2-ylprop-2-enamide
CID 9353213
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2420204
methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 7515710
(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 2095113
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2471251
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 6310992
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 24542415
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 47495232
2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
CID 27114950

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide (CID 126798223) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide is COc1cc(Cl)c(C)cc1NC(=O)C(C#N)=Cc1cnc2ccsc2c1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide?
The InChIKey is WJLTYARMWSMABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S/c1-11-5-16(17(25-2)8-14(11)20)23-19(24)13(9-21)6-12-7-18-15(22-10-12)3-4-26-18/h3-8,10H,1-2H3,(H,23,24).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide has a molecular weight of 383.86 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-thieno[3,2-b]pyridin-6-ylprop-2-enamide is sourced from PubChem (CID 126798223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).