3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide

C14H18BrN3OS — CID 114896555

IUPAC3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
SMILESCC(CNC(=O)c1sc2ccc(Br)cc2c1N)N(C)C
InChIInChI=1S/C14H18BrN3OS/c1-8(18(2)3)7-17-14(19)13-12(16)10-6-9(15)4-5-11(10)20-13/h4-6,8H,7,16H2,1-3H3,(H,17,19)
InChIKeyDUNWOWKSMFASJW-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.93
Rot. Bonds4

About 3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide

3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 114896555) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
PubChem CID114896555
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
SMILESCC(CNC(=O)c1sc2ccc(Br)cc2c1N)N(C)C
InChIInChI=1S/C14H18BrN3OS/c1-8(18(2)3)7-17-14(19)13-12(16)10-6-9(15)4-5-11(10)20-13/h4-6,8H,7,16H2,1-3H3,(H,17,19)
InChIKeyDUNWOWKSMFASJW-UHFFFAOYSA-N
XLogP2.93
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896531
3-amino-5-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896388
3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896733
3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 107854956
3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide
CID 114896782
3-amino-5-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
CID 106357993
3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 114896524
3-amino-5-bromo-N-[(4-methylthiophen-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114896688
3-amino-N-(2-ethylbutyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932572
3-amino-5-bromo-N-(thiophen-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114896598
3-amino-5-bromo-1-benzothiophene-2-carboxamide
CID 59656640
3-amino-5-bromo-N-(1-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 114896551

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide (CID 114896555) is 3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide is CC(CNC(=O)c1sc2ccc(Br)cc2c1N)N(C)C.
What is the InChIKey of 3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DUNWOWKSMFASJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-8(18(2)3)7-17-14(19)13-12(16)10-6-9(15)4-5-11(10)20-13/h4-6,8H,7,16H2,1-3H3,(H,17,19).
What are the key properties of 3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide?
3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 356.29 g/mol, XLogP of 2.93, 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-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114896555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).