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

C13H15BrN2O2S — CID 114896733

IUPAC3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(CCO)NC(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C13H15BrN2O2S/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)
InChIKeyUMROIGWGMNHKMB-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.75
Rot. Bonds4

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

3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 114896733) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID114896733
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(CCO)NC(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C13H15BrN2O2S/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)
InChIKeyUMROIGWGMNHKMB-UHFFFAOYSA-N
XLogP2.75
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896388
3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
CID 114896555
3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide
CID 114908101
3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 107854956
3-amino-N-(4-methoxybutan-2-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932413
3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 114896524
3-amino-6-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114907732
3-amino-5-bromo-1-benzothiophene-2-carboxamide
CID 59656640

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide (CID 114896733) is 3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide is CC(CCO)NC(=O)c1sc2ccc(Br)cc2c1N.
What is the InChIKey of 3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is UMROIGWGMNHKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/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-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 343.25 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114896733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).