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

C21H25N3O4S — CID 68986851

IUPACN-[3-cyano-6-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1CCC(=O)NC1SC2=CN(C(=O)CCO)CCC2C1C#N
InChIInChI=1S/C21H25N3O4S/c1-28-17-5-3-2-4-14(17)6-7-19(26)23-21-16(12-22)15-8-10-24(13-18(15)29-21)20(27)9-11-25/h2-5,13,15-16,21,25H,6-11H2,1H3,(H,23,26)
InChIKeyJJUXEJHCEWVIOP-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.03
Rot. Bonds7

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

N-[3-cyano-6-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide (PubChem CID 68986851) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[3-cyano-6-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[3-cyano-6-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide
PubChem CID68986851
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[3-cyano-6-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1CCC(=O)NC1SC2=CN(C(=O)CCO)CCC2C1C#N
InChIInChI=1S/C21H25N3O4S/c1-28-17-5-3-2-4-14(17)6-7-19(26)23-21-16(12-22)15-8-10-24(13-18(15)29-21)20(27)9-11-25/h2-5,13,15-16,21,25H,6-11H2,1H3,(H,23,26)
InChIKeyJJUXEJHCEWVIOP-UHFFFAOYSA-N
XLogP2.03
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.03
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-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide?
The IUPAC name of N-[3-cyano-6-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide (CID 68986851) is N-[3-cyano-6-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide.
What is the SMILES notation for N-[3-cyano-6-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide?
The canonical SMILES for N-[3-cyano-6-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide is COc1ccccc1CCC(=O)NC1SC2=CN(C(=O)CCO)CCC2C1C#N.
What is the InChIKey of N-[3-cyano-6-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide?
The InChIKey is JJUXEJHCEWVIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-28-17-5-3-2-4-14(17)6-7-19(26)23-21-16(12-22)15-8-10-24(13-18(15)29-21)20(27)9-11-25/h2-5,13,15-16,21,25H,6-11H2,1H3,(H,23,26).
What are the key properties of N-[3-cyano-6-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide?
N-[3-cyano-6-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide has a molecular weight of 415.52 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(3-hydroxypropanoyl)-3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 68986851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).