3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide

C25H28N6O3S — CID 24797330

IUPAC3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
SMILESCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)NCc1cn(C)nc1C)C2
InChIInChI=1S/C25H28N6O3S/c1-16-18(14-30(2)29-16)13-27-25(33)31-11-10-19-20(12-26)24(35-22(19)15-31)28-23(32)9-8-17-6-4-5-7-21(17)34-3/h4-7,14H,8-11,13,15H2,1-3H3,(H,27,33)(H,28,32)
InChIKeyQSTJOOIPXHKJNE-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.51
Rot. Bonds7

About 3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide

3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide (PubChem CID 24797330) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
PubChem CID24797330
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
SMILESCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)NCc1cn(C)nc1C)C2
InChIInChI=1S/C25H28N6O3S/c1-16-18(14-30(2)29-16)13-27-25(33)31-11-10-19-20(12-26)24(35-22(19)15-31)28-23(32)9-8-17-6-4-5-7-21(17)34-3/h4-7,14H,8-11,13,15H2,1-3H3,(H,27,33)(H,28,32)
InChIKeyQSTJOOIPXHKJNE-UHFFFAOYSA-N
XLogP3.51
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide?
The IUPAC name of 3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide (CID 24797330) is 3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide.
What is the SMILES notation for 3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide?
The canonical SMILES for 3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide is COc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)NCc1cn(C)nc1C)C2.
What is the InChIKey of 3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide?
The InChIKey is QSTJOOIPXHKJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-16-18(14-30(2)29-16)13-27-25(33)31-11-10-19-20(12-26)24(35-22(19)15-31)28-23(32)9-8-17-6-4-5-7-21(17)34-3/h4-7,14H,8-11,13,15H2,1-3H3,(H,27,33)(H,28,32).
What are the key properties of 3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide?
3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide is sourced from PubChem (CID 24797330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).