3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide

C14H15BrN2OS3 — CID 114908129

IUPAC3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCC2CSCCS2)sc2cc(Br)ccc12
InChIInChI=1S/C14H15BrN2OS3/c15-8-1-2-10-11(5-8)21-13(12(10)16)14(18)17-6-9-7-19-3-4-20-9/h1-2,5,9H,3-4,6-7,16H2,(H,17,18)
InChIKeyQXJLYTYJPXOUMK-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.82
Rot. Bonds3

About 3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide

3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 114908129) has the molecular formula C14H15BrN2OS3 and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID114908129
Molecular FormulaC14H15BrN2OS3
Molecular Weight403.39 g/mol
Exact Mass401.95
IUPAC Name3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCC2CSCCS2)sc2cc(Br)ccc12
InChIInChI=1S/C14H15BrN2OS3/c15-8-1-2-10-11(5-8)21-13(12(10)16)14(18)17-6-9-7-19-3-4-20-9/h1-2,5,9H,3-4,6-7,16H2,(H,17,18)
InChIKeyQXJLYTYJPXOUMK-UHFFFAOYSA-N
XLogP3.82
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114908127
3-amino-6-bromo-N-(oxan-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114907958
3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114907902
3-amino-N-(2-amino-2-oxoethyl)-6-bromo-1-benzothiophene-2-carboxamide
CID 114907674
5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide
CID 103741677
3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 114907665
3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide
CID 124569559
3-amino-6-methyl-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 107298626
3-amino-6-bromo-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 114907933
3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 114907967
3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114908042
3-amino-6-bromo-N-[3-(ethylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide
CID 114908087

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 114908129) is 3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NCC2CSCCS2)sc2cc(Br)ccc12.
What is the InChIKey of 3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is QXJLYTYJPXOUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS3/c15-8-1-2-10-11(5-8)21-13(12(10)16)14(18)17-6-9-7-19-3-4-20-9/h1-2,5,9H,3-4,6-7,16H2,(H,17,18).
What are the key properties of 3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 403.39 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114908129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).