3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide

C14H17BrN2O2S — CID 114889220

IUPAC3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)C(CO)NC(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C14H17BrN2O2S/c1-7(2)9(6-18)17-14(19)13-12(16)11-8(15)4-3-5-10(11)20-13/h3-5,7,9,18H,6,16H2,1-2H3,(H,17,19)
InChIKeyIKGJFTFBVOCREE-UHFFFAOYSA-N
MW357.27 g/mol
LogP2.99
Rot. Bonds4

About 3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide

3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 114889220) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID114889220
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Name3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)C(CO)NC(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C14H17BrN2O2S/c1-7(2)9(6-18)17-14(19)13-12(16)11-8(15)4-3-5-10(11)20-13/h3-5,7,9,18H,6,16H2,1-2H3,(H,17,19)
InChIKeyIKGJFTFBVOCREE-UHFFFAOYSA-N
XLogP2.99
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide (CID 114889220) is 3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide is CC(C)C(CO)NC(=O)c1sc2cccc(Br)c2c1N.
What is the InChIKey of 3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is IKGJFTFBVOCREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-7(2)9(6-18)17-14(19)13-12(16)11-8(15)4-3-5-10(11)20-13/h3-5,7,9,18H,6,16H2,1-2H3,(H,17,19).
What are the key properties of 3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 357.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114889220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).