2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H16BrNOS — CID 15991042

IUPAC2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(Br)sc3c2CCCC3)c1
InChIInChI=1S/C16H16BrNOS/c1-10-5-4-6-11(9-10)18-16(19)14-12-7-2-3-8-13(12)20-15(14)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)
InChIKeySWRRYCJDQJZEKX-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.95
Rot. Bonds2

About 2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 15991042) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID15991042
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(Br)sc3c2CCCC3)c1
InChIInChI=1S/C16H16BrNOS/c1-10-5-4-6-11(9-10)18-16(19)14-12-7-2-3-8-13(12)20-15(14)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)
InChIKeySWRRYCJDQJZEKX-UHFFFAOYSA-N
XLogP4.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 15991042) is 2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(NC(=O)c2c(Br)sc3c2CCCC3)c1.
What is the InChIKey of 2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SWRRYCJDQJZEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-10-5-4-6-11(9-10)18-16(19)14-12-7-2-3-8-13(12)20-15(14)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,19).
What are the key properties of 2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 350.28 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 15991042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).