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

C15H17BrN2OS2 — CID 114908127

IUPAC3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCC2CCSCC2)sc2cc(Br)ccc12
InChIInChI=1S/C15H17BrN2OS2/c16-10-1-2-11-12(7-10)21-14(13(11)17)15(19)18-8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8,17H2,(H,18,19)
InChIKeyZMBBELCPTUMCAI-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.12
Rot. Bonds3

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

3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 114908127) has the molecular formula C15H17BrN2OS2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID114908127
Molecular FormulaC15H17BrN2OS2
Molecular Weight385.35 g/mol
Exact Mass384.00
IUPAC Name3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCC2CCSCC2)sc2cc(Br)ccc12
InChIInChI=1S/C15H17BrN2OS2/c16-10-1-2-11-12(7-10)21-14(13(11)17)15(19)18-8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8,17H2,(H,18,19)
InChIKeyZMBBELCPTUMCAI-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114908129
3-amino-6-methyl-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 107298626
3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114889327
3-amino-N-(2-amino-2-oxoethyl)-6-bromo-1-benzothiophene-2-carboxamide
CID 114907674
3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 114907665
3-amino-N-(cyclopentylmethyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81300971
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
6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide
CID 115749078
5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide
CID 113235380

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide (CID 114908127) is 3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NCC2CCSCC2)sc2cc(Br)ccc12.
What is the InChIKey of 3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZMBBELCPTUMCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS2/c16-10-1-2-11-12(7-10)21-14(13(11)17)15(19)18-8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8,17H2,(H,18,19).
What are the key properties of 3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 385.35 g/mol, XLogP of 4.12, 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-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114908127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).