N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide

C21H19N5O3S — CID 118735956

IUPACN-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)c2cc(C)[nH]n2)C3)cc1
InChIInChI=1S/C21H19N5O3S/c1-12-9-17(25-24-12)21(28)26-8-7-15-16(10-22)20(30-18(15)11-26)23-19(27)13-3-5-14(29-2)6-4-13/h3-6,9H,7-8,11H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyFCYMAFOKWTYXIV-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.11
Rot. Bonds4

About N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide

N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide (PubChem CID 118735956) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide
PubChem CID118735956
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)c2cc(C)[nH]n2)C3)cc1
InChIInChI=1S/C21H19N5O3S/c1-12-9-17(25-24-12)21(28)26-8-7-15-16(10-22)20(30-18(15)11-26)23-19(27)13-3-5-14(29-2)6-4-13/h3-6,9H,7-8,11H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyFCYMAFOKWTYXIV-UHFFFAOYSA-N
XLogP3.11
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.11
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-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide (CID 118735956) is N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)c2cc(C)[nH]n2)C3)cc1.
What is the InChIKey of N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide?
The InChIKey is FCYMAFOKWTYXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-12-9-17(25-24-12)21(28)26-8-7-15-16(10-22)20(30-18(15)11-26)23-19(27)13-3-5-14(29-2)6-4-13/h3-6,9H,7-8,11H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide?
N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide has a molecular weight of 421.48 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 118735956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).