2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H23N3O2S — CID 2174274

IUPAC2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C(=O)Nc1sc2c(c1C(=O)Nc1ccccn1)CCCC2
InChIInChI=1S/C19H23N3O2S/c1-19(2,3)18(24)22-17-15(12-8-4-5-9-13(12)25-17)16(23)21-14-10-6-7-11-20-14/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,22,24)(H,20,21,23)
InChIKeyUFACAUWKRHKLHD-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.26
Rot. Bonds3

About 2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2174274) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2174274
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C(=O)Nc1sc2c(c1C(=O)Nc1ccccn1)CCCC2
InChIInChI=1S/C19H23N3O2S/c1-19(2,3)18(24)22-17-15(12-8-4-5-9-13(12)25-17)16(23)21-14-10-6-7-11-20-14/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,22,24)(H,20,21,23)
InChIKeyUFACAUWKRHKLHD-UHFFFAOYSA-N
XLogP4.26
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2174274) is 2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C(=O)Nc1sc2c(c1C(=O)Nc1ccccn1)CCCC2.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UFACAUWKRHKLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-19(2,3)18(24)22-17-15(12-8-4-5-9-13(12)25-17)16(23)21-14-10-6-7-11-20-14/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,22,24)(H,20,21,23).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2174274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).