N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide

C20H23N3O4S — CID 70962960

IUPACN-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)NC2SC3=C(CCN(C(=O)CO)C3)C2C#N)c1
InChIInChI=1S/C20H23N3O4S/c1-27-14-4-2-3-13(9-14)5-6-18(25)22-20-16(10-21)15-7-8-23(19(26)12-24)11-17(15)28-20/h2-4,9,16,20,24H,5-8,11-12H2,1H3,(H,22,25)
InChIKeyBMYBNWVWTNRIEH-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.44
Rot. Bonds6

About N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide

N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide (PubChem CID 70962960) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide
PubChem CID70962960
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)NC2SC3=C(CCN(C(=O)CO)C3)C2C#N)c1
InChIInChI=1S/C20H23N3O4S/c1-27-14-4-2-3-13(9-14)5-6-18(25)22-20-16(10-21)15-7-8-23(19(26)12-24)11-17(15)28-20/h2-4,9,16,20,24H,5-8,11-12H2,1H3,(H,22,25)
InChIKeyBMYBNWVWTNRIEH-UHFFFAOYSA-N
XLogP1.44
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide?
The IUPAC name of N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide (CID 70962960) is N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide.
What is the SMILES notation for N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide?
The canonical SMILES for N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide is COc1cccc(CCC(=O)NC2SC3=C(CCN(C(=O)CO)C3)C2C#N)c1.
What is the InChIKey of N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide?
The InChIKey is BMYBNWVWTNRIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-27-14-4-2-3-13(9-14)5-6-18(25)22-20-16(10-21)15-7-8-23(19(26)12-24)11-17(15)28-20/h2-4,9,16,20,24H,5-8,11-12H2,1H3,(H,22,25).
What are the key properties of N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide?
N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide has a molecular weight of 401.49 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 70962960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).