N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide

C22H25N3O4S — CID 70962948

IUPACN-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccccc1C1CC1C(=O)NC1SC2=C(CCN(C(=O)CCO)C2)C1C#N
InChIInChI=1S/C22H25N3O4S/c1-29-18-5-3-2-4-13(18)15-10-16(15)21(28)24-22-17(11-23)14-6-8-25(12-19(14)30-22)20(27)7-9-26/h2-5,15-17,22,26H,6-10,12H2,1H3,(H,24,28)
InChIKeyPHSYRSNMZBKLFH-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.00
Rot. Bonds6

About N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide

N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 70962948) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID70962948
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccccc1C1CC1C(=O)NC1SC2=C(CCN(C(=O)CCO)C2)C1C#N
InChIInChI=1S/C22H25N3O4S/c1-29-18-5-3-2-4-13(18)15-10-16(15)21(28)24-22-17(11-23)14-6-8-25(12-19(14)30-22)20(27)7-9-26/h2-5,15-17,22,26H,6-10,12H2,1H3,(H,24,28)
InChIKeyPHSYRSNMZBKLFH-UHFFFAOYSA-N
XLogP2.00
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide (CID 70962948) is N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccccc1C1CC1C(=O)NC1SC2=C(CCN(C(=O)CCO)C2)C1C#N.
What is the InChIKey of N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is PHSYRSNMZBKLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-29-18-5-3-2-4-13(18)15-10-16(15)21(28)24-22-17(11-23)14-6-8-25(12-19(14)30-22)20(27)7-9-26/h2-5,15-17,22,26H,6-10,12H2,1H3,(H,24,28).
What are the key properties of N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide?
N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 427.53 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-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 70962948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).