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

C21H25N3O4S — CID 70867838

IUPACN-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide
SMILESCOc1ccccc1C(C)CC(=O)NC1SC2=C(CCN(C(=O)CO)C2)C1C#N
InChIInChI=1S/C21H25N3O4S/c1-13(14-5-3-4-6-17(14)28-2)9-19(26)23-21-16(10-22)15-7-8-24(20(27)12-25)11-18(15)29-21/h3-6,13,16,21,25H,7-9,11-12H2,1-2H3,(H,23,26)
InChIKeyGEVDLPRGRFFROR-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.00
Rot. Bonds6

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

N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide (PubChem CID 70867838) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 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-(2-methoxyphenyl)butanamide.

Molecular Properties

Compound NameN-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide
PubChem CID70867838
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide
SMILESCOc1ccccc1C(C)CC(=O)NC1SC2=C(CCN(C(=O)CO)C2)C1C#N
InChIInChI=1S/C21H25N3O4S/c1-13(14-5-3-4-6-17(14)28-2)9-19(26)23-21-16(10-22)15-7-8-24(20(27)12-25)11-18(15)29-21/h3-6,13,16,21,25H,7-9,11-12H2,1-2H3,(H,23,26)
InChIKeyGEVDLPRGRFFROR-UHFFFAOYSA-N
XLogP2.00
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2-methoxyphenyl)butanamide?
The IUPAC name of N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide (CID 70867838) is N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide.
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-(2-methoxyphenyl)butanamide?
The canonical SMILES for N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide is COc1ccccc1C(C)CC(=O)NC1SC2=C(CCN(C(=O)CO)C2)C1C#N.
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-(2-methoxyphenyl)butanamide?
The InChIKey is GEVDLPRGRFFROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-13(14-5-3-4-6-17(14)28-2)9-19(26)23-21-16(10-22)15-7-8-24(20(27)12-25)11-18(15)29-21/h3-6,13,16,21,25H,7-9,11-12H2,1-2H3,(H,23,26).
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-(2-methoxyphenyl)butanamide?
N-[3-cyano-6-(2-hydroxyacetyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide has a molecular weight of 415.52 g/mol, XLogP of 2.00, 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-(2-methoxyphenyl)butanamide is sourced from PubChem (CID 70867838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).