N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide

C19H19N3O3S — CID 68611951

IUPACN-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=CC(=O)Nc2sc3c(c2C#N)CCNC3)c1OC
InChIInChI=1S/C19H19N3O3S/c1-24-15-5-3-4-12(18(15)25-2)6-7-17(23)22-19-14(10-20)13-8-9-21-11-16(13)26-19/h3-7,21H,8-9,11H2,1-2H3,(H,22,23)
InChIKeyCUKNJVJBOJZOQW-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.93
Rot. Bonds5

About N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide

N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide (PubChem CID 68611951) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
PubChem CID68611951
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=CC(=O)Nc2sc3c(c2C#N)CCNC3)c1OC
InChIInChI=1S/C19H19N3O3S/c1-24-15-5-3-4-12(18(15)25-2)6-7-17(23)22-19-14(10-20)13-8-9-21-11-16(13)26-19/h3-7,21H,8-9,11H2,1-2H3,(H,22,23)
InChIKeyCUKNJVJBOJZOQW-UHFFFAOYSA-N
XLogP2.93
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide
CID 68611412
N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 66944066
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220585
N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 68609631
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-fluorobenzamide
CID 43430836
(E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 58152201
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3524283
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-methylbenzamide
CID 43430839
pyridin-2-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306343
pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306446
(E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
CID 66942424
(Z)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 92897211

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide (CID 68611951) is N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide is COc1cccc(C=CC(=O)Nc2sc3c(c2C#N)CCNC3)c1OC.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The InChIKey is CUKNJVJBOJZOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-24-15-5-3-4-12(18(15)25-2)6-7-17(23)22-19-14(10-20)13-8-9-21-11-16(13)26-19/h3-7,21H,8-9,11H2,1-2H3,(H,22,23).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide?
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide has a molecular weight of 369.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 68611951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).