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

C18H21N3O2S — CID 3153379

IUPAC2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCC(=O)Nc1sc2c(c1C(=O)Nc1ccccn1)CCCC2
InChIInChI=1S/C18H21N3O2S/c1-2-7-15(22)21-18-16(12-8-3-4-9-13(12)24-18)17(23)20-14-10-5-6-11-19-14/h5-6,10-11H,2-4,7-9H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyZXAJNFHXTKNJPV-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.01
Rot. Bonds5

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

2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3153379) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3153379
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCC(=O)Nc1sc2c(c1C(=O)Nc1ccccn1)CCCC2
InChIInChI=1S/C18H21N3O2S/c1-2-7-15(22)21-18-16(12-8-3-4-9-13(12)24-18)17(23)20-14-10-5-6-11-19-14/h5-6,10-11H,2-4,7-9H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyZXAJNFHXTKNJPV-UHFFFAOYSA-N
XLogP4.01
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3153379) is 2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCC(=O)Nc1sc2c(c1C(=O)Nc1ccccn1)CCCC2.
What is the InChIKey of 2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZXAJNFHXTKNJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-2-7-15(22)21-18-16(12-8-3-4-9-13(12)24-18)17(23)20-14-10-5-6-11-19-14/h5-6,10-11H,2-4,7-9H2,1H3,(H,21,22)(H,19,20,23).
What are the key properties of 2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3153379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).