3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide

C14H17ClN2O2S — CID 79267384

IUPAC3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)c1sc2ccc(Cl)cc2c1N
InChIInChI=1S/C14H17ClN2O2S/c1-7(2)10(6-18)17-14(19)13-12(16)9-5-8(15)3-4-11(9)20-13/h3-5,7,10,18H,6,16H2,1-2H3,(H,17,19)/t10-/m1/s1
InChIKeyODUOWHHPYXQVEQ-SNVBAGLBSA-N
MW312.82 g/mol
LogP2.88
Rot. Bonds4

About 3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide

3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 79267384) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID79267384
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)c1sc2ccc(Cl)cc2c1N
InChIInChI=1S/C14H17ClN2O2S/c1-7(2)10(6-18)17-14(19)13-12(16)9-5-8(15)3-4-11(9)20-13/h3-5,7,10,18H,6,16H2,1-2H3,(H,17,19)/t10-/m1/s1
InChIKeyODUOWHHPYXQVEQ-SNVBAGLBSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 83178744
3-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide
CID 79267136
3-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 81301247
3-amino-N-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81301246
3-amino-5-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
CID 106357993
3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
CID 115366289
3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide
CID 83025313
3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889220
3-amino-N-(4-hydroxybutan-2-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932496
3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
CID 116645668
3-amino-5-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896388
5-chloro-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79249540

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide (CID 79267384) is 3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)[C@@H](CO)NC(=O)c1sc2ccc(Cl)cc2c1N.
What is the InChIKey of 3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ODUOWHHPYXQVEQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-7(2)10(6-18)17-14(19)13-12(16)9-5-8(15)3-4-11(9)20-13/h3-5,7,10,18H,6,16H2,1-2H3,(H,17,19)/t10-/m1/s1.
What are the key properties of 3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide?
3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 312.82 g/mol, XLogP of 2.88, 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-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79267384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).