3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide

C14H17BrN2O2S — CID 114896524

IUPAC3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)N(CCO)C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C14H17BrN2O2S/c1-8(2)17(5-6-18)14(19)13-12(16)10-7-9(15)3-4-11(10)20-13/h3-4,7-8,18H,5-6,16H2,1-2H3
InChIKeyMSVGKGSBTMXVLQ-UHFFFAOYSA-N
MW357.27 g/mol
LogP3.09
Rot. Bonds4

About 3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 114896524) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
PubChem CID114896524
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Name3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)N(CCO)C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C14H17BrN2O2S/c1-8(2)17(5-6-18)14(19)13-12(16)10-7-9(15)3-4-11(10)20-13/h3-4,7-8,18H,5-6,16H2,1-2H3
InChIKeyMSVGKGSBTMXVLQ-UHFFFAOYSA-N
XLogP3.09
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(2-hydroxyethyl)-6-methoxy-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 81301398
3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 114907871
3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 114896797
3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896531
3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896733
3-amino-6-bromo-N-butan-2-yl-N-ethyl-1-benzothiophene-2-carboxamide
CID 114907749
3-amino-6-bromo-N-ethyl-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 114907804
3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
CID 114896555
3-amino-5-bromo-N-cyclopropyl-N-propyl-1-benzothiophene-2-carboxamide
CID 114896400
3-amino-5-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
CID 106357993
3-amino-5-bromo-1-benzothiophene-2-carboxamide
CID 59656640
3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide
CID 114896343

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 114896524) is 3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide is CC(C)N(CCO)C(=O)c1sc2ccc(Br)cc2c1N.
What is the InChIKey of 3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is MSVGKGSBTMXVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-8(2)17(5-6-18)14(19)13-12(16)10-7-9(15)3-4-11(10)20-13/h3-4,7-8,18H,5-6,16H2,1-2H3.
What are the key properties of 3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide?
3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 357.27 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114896524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).