3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide

C13H15ClN2O2S — CID 83178744

IUPAC3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(CCO)NC(=O)c1sc2ccc(Cl)cc2c1N
InChIInChI=1S/C13H15ClN2O2S/c1-7(4-5-17)16-13(18)12-11(15)9-6-8(14)2-3-10(9)19-12/h2-3,6-7,17H,4-5,15H2,1H3,(H,16,18)
InChIKeyOVSOHDQRFKWXSV-UHFFFAOYSA-N
MW298.79 g/mol
LogP2.64
Rot. Bonds4

About 3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide

3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 83178744) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.79 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID83178744
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.79 g/mol
Exact Mass298.05
IUPAC Name3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(CCO)NC(=O)c1sc2ccc(Cl)cc2c1N
InChIInChI=1S/C13H15ClN2O2S/c1-7(4-5-17)16-13(18)12-11(15)9-6-8(14)2-3-10(9)19-12/h2-3,6-7,17H,4-5,15H2,1H3,(H,16,18)
InChIKeyOVSOHDQRFKWXSV-UHFFFAOYSA-N
XLogP2.64
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(4-hydroxybutan-2-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932496
3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896733
3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide
CID 79267384
3-amino-6-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114908078
3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
CID 115366289
3-amino-5-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
CID 106357993
3-amino-N-(4-methoxybutan-2-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932413
3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide
CID 83025313
3-amino-N-(4-hydroxybutan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 83180766
3-amino-N-(4-hydroxybutan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113474
3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
CID 116645668
3-amino-5-methyl-N-(4-methylhexan-2-yl)-1-benzothiophene-2-carboxamide
CID 107932423

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide (CID 83178744) is 3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide is CC(CCO)NC(=O)c1sc2ccc(Cl)cc2c1N.
What is the InChIKey of 3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is OVSOHDQRFKWXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-7(4-5-17)16-13(18)12-11(15)9-6-8(14)2-3-10(9)19-12/h2-3,6-7,17H,4-5,15H2,1H3,(H,16,18).
What are the key properties of 3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 298.79 g/mol, XLogP of 2.64, 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-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 83178744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).