3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide

C16H22N2O2S — CID 106358008

IUPAC3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(CCO)NC(=O)c1sc2ccccc2c1N
InChIInChI=1S/C16H22N2O2S/c1-16(2,3)12(8-9-19)18-15(20)14-13(17)10-6-4-5-7-11(10)21-14/h4-7,12,19H,8-9,17H2,1-3H3,(H,18,20)
InChIKeyWNURYOZAVLYUJY-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.01
Rot. Bonds4

About 3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide

3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 106358008) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID106358008
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(CCO)NC(=O)c1sc2ccccc2c1N
InChIInChI=1S/C16H22N2O2S/c1-16(2,3)12(8-9-19)18-15(20)14-13(17)10-6-4-5-7-11(10)21-14/h4-7,12,19H,8-9,17H2,1-3H3,(H,18,20)
InChIKeyWNURYOZAVLYUJY-UHFFFAOYSA-N
XLogP3.01
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(4-hydroxy-1-methoxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 106162895
3-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide
CID 79267136
5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 97339829
3-amino-N-[2-(tert-butylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 115357356
3-amino-N-(4-hydroxybutan-2-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932496
3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 83178744
3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896733
3-amino-6-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114908078
3-amino-5-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
CID 106357993
3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106347915
1-(3-amino-1-benzothiophen-2-yl)ethanone
CID 3434239
3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide
CID 114157051

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide (CID 106358008) is 3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide is CC(C)(C)C(CCO)NC(=O)c1sc2ccccc2c1N.
What is the InChIKey of 3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is WNURYOZAVLYUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-16(2,3)12(8-9-19)18-15(20)14-13(17)10-6-4-5-7-11(10)21-14/h4-7,12,19H,8-9,17H2,1-3H3,(H,18,20).
What are the key properties of 3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide?
3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106358008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).