3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide

C15H17BrN2OS2 — CID 114908042

IUPAC3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC1(CNC(=O)c2sc3cc(Br)ccc3c2N)CCCS1
InChIInChI=1S/C15H17BrN2OS2/c1-15(5-2-6-20-15)8-18-14(19)13-12(17)10-4-3-9(16)7-11(10)21-13/h3-4,7H,2,5-6,8,17H2,1H3,(H,18,19)
InChIKeySEPYJQXZYBTRMJ-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.26
Rot. Bonds3

About 3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide

3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 114908042) has the molecular formula C15H17BrN2OS2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID114908042
Molecular FormulaC15H17BrN2OS2
Molecular Weight385.35 g/mol
Exact Mass384.00
IUPAC Name3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC1(CNC(=O)c2sc3cc(Br)ccc3c2N)CCCS1
InChIInChI=1S/C15H17BrN2OS2/c1-15(5-2-6-20-15)8-18-14(19)13-12(17)10-4-3-9(16)7-11(10)21-13/h3-4,7H,2,5-6,8,17H2,1H3,(H,18,19)
InChIKeySEPYJQXZYBTRMJ-UHFFFAOYSA-N
XLogP4.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 80742683
3-amino-6-bromo-N-[(2-methyloxolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114908031
3-amino-N-(2-amino-2-oxoethyl)-6-bromo-1-benzothiophene-2-carboxamide
CID 114907674
4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide
CID 107032909
3-amino-6-bromo-N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-2-carboxamide
CID 106342970
3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide
CID 114908150
4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 114907967
3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114908127
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 114907930
2-amino-5-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726929
3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 114907968

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide (CID 114908042) is 3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide is CC1(CNC(=O)c2sc3cc(Br)ccc3c2N)CCCS1.
What is the InChIKey of 3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is SEPYJQXZYBTRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS2/c1-15(5-2-6-20-15)8-18-14(19)13-12(17)10-4-3-9(16)7-11(10)21-13/h3-4,7H,2,5-6,8,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 385.35 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114908042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).