3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide

C16H22N2O2S — CID 107932257

IUPAC3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide
SMILESCCCCN(CCO)C(=O)c1sc2ccc(C)cc2c1N
InChIInChI=1S/C16H22N2O2S/c1-3-4-7-18(8-9-19)16(20)15-14(17)12-10-11(2)5-6-13(12)21-15/h5-6,10,19H,3-4,7-9,17H2,1-2H3
InChIKeyKRHKJHXDOKZBFC-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.03
Rot. Bonds6

About 3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide

3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide (PubChem CID 107932257) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide
PubChem CID107932257
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide
SMILESCCCCN(CCO)C(=O)c1sc2ccc(C)cc2c1N
InChIInChI=1S/C16H22N2O2S/c1-3-4-7-18(8-9-19)16(20)15-14(17)12-10-11(2)5-6-13(12)21-15/h5-6,10,19H,3-4,7-9,17H2,1-2H3
InChIKeyKRHKJHXDOKZBFC-UHFFFAOYSA-N
XLogP3.03
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N,5-dimethyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 107932169
3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 107932072
3-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932442
3-amino-N-benzyl-N-(2-hydroxyethyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 113241711
3-amino-N,5-dimethyl-N-(2-methylprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 107932556
3-amino-N-(2-hydroxyethyl)-6-methoxy-N-propyl-1-benzothiophene-2-carboxamide
CID 81302007
3-amino-N-[2-(ethylamino)-2-oxoethyl]-N,5-dimethyl-1-benzothiophene-2-carboxamide
CID 107932282
3-amino-6-bromo-N-butyl-N-ethyl-1-benzothiophene-2-carboxamide
CID 114907690
3-amino-N-(2-methoxyethyl)-5-methyl-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 107932610
3-amino-6-bromo-N-ethyl-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 114907804
3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 114896797
3-amino-N-(2-ethylbutyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932572

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide (CID 107932257) is 3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide is CCCCN(CCO)C(=O)c1sc2ccc(C)cc2c1N.
What is the InChIKey of 3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is KRHKJHXDOKZBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-4-7-18(8-9-19)16(20)15-14(17)12-10-11(2)5-6-13(12)21-15/h5-6,10,19H,3-4,7-9,17H2,1-2H3.
What are the key properties of 3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide?
3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107932257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).