3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide

C14H17ClN2O2S — CID 115366289

IUPAC3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(CO)CNC(=O)c1sc2ccc(Cl)cc2c1N
InChIInChI=1S/C14H17ClN2O2S/c1-14(2,7-18)6-17-13(19)12-11(16)9-5-8(15)3-4-10(9)20-12/h3-5,18H,6-7,16H2,1-2H3,(H,17,19)
InChIKeySXMOQPZPMKVWGA-UHFFFAOYSA-N
MW312.82 g/mol
LogP2.89
Rot. Bonds4

About 3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide

3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 115366289) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID115366289
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(CO)CNC(=O)c1sc2ccc(Cl)cc2c1N
InChIInChI=1S/C14H17ClN2O2S/c1-14(2,7-18)6-17-13(19)12-11(16)9-5-8(15)3-4-10(9)20-12/h3-5,18H,6-7,16H2,1-2H3,(H,17,19)
InChIKeySXMOQPZPMKVWGA-UHFFFAOYSA-N
XLogP2.89
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide
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3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide
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3-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-5-fluoro-1-benzothiophene-2-carboxamide
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3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide
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3-amino-N-(2-ethoxy-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide
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3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide
CID 83025313
3-amino-N-(3-hydroxy-2,2-dimethylpropyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide
CID 115366285
5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
CID 115357836

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide (CID 115366289) is 3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide is CC(C)(CO)CNC(=O)c1sc2ccc(Cl)cc2c1N.
What is the InChIKey of 3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SXMOQPZPMKVWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-14(2,7-18)6-17-13(19)12-11(16)9-5-8(15)3-4-10(9)20-12/h3-5,18H,6-7,16H2,1-2H3,(H,17,19).
What are the key properties of 3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide?
3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 312.82 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 115366289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).