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

C16H21BrN2OS — CID 114896531

IUPAC3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(C)N(C)C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C16H21BrN2OS/c1-9(2)7-10(3)19(4)16(20)15-14(18)12-8-11(17)5-6-13(12)21-15/h5-6,8-10H,7,18H2,1-4H3
InChIKeyKHMLKRYBGVSWES-UHFFFAOYSA-N
MW369.33 g/mol
LogP4.75
Rot. Bonds4

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

3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 114896531) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID114896531
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(C)N(C)C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C16H21BrN2OS/c1-9(2)7-10(3)19(4)16(20)15-14(18)12-8-11(17)5-6-13(12)21-15/h5-6,8-10H,7,18H2,1-4H3
InChIKeyKHMLKRYBGVSWES-UHFFFAOYSA-N
XLogP4.75
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
CID 114896555
3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 114896524
3-amino-5-bromo-N-cyclopropyl-N-propyl-1-benzothiophene-2-carboxamide
CID 114896400
3-amino-5-bromo-N-cyclopentyl-N-methyl-1-benzothiophene-2-carboxamide
CID 114896397
3-amino-5-bromo-1-benzothiophene-2-carboxamide
CID 59656640
3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide
CID 114896343
3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 79516852
3-amino-5-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 114896669
3-amino-6-bromo-N-butan-2-yl-N-ethyl-1-benzothiophene-2-carboxamide
CID 114907749
3-amino-5-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896388
2,4-dibromo-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 114019946
3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896733

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide (CID 114896531) is 3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide is CC(C)CC(C)N(C)C(=O)c1sc2ccc(Br)cc2c1N.
What is the InChIKey of 3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is KHMLKRYBGVSWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-9(2)7-10(3)19(4)16(20)15-14(18)12-8-11(17)5-6-13(12)21-15/h5-6,8-10H,7,18H2,1-4H3.
What are the key properties of 3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide?
3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 369.33 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114896531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).