4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

C16H13BrN2OS — CID 603152

IUPAC4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
SMILESN#Cc1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCC2
InChIInChI=1S/C16H13BrN2OS/c17-11-7-5-10(6-8-11)15(20)19-16-13(9-18)12-3-1-2-4-14(12)21-16/h5-8H,1-4H2,(H,19,20)
InChIKeyMATLRAQBZJFRSN-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.51
Rot. Bonds2

About 4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide (PubChem CID 603152) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
PubChem CID603152
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
SMILESN#Cc1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCC2
InChIInChI=1S/C16H13BrN2OS/c17-11-7-5-10(6-8-11)15(20)19-16-13(9-18)12-3-1-2-4-14(12)21-16/h5-8H,1-4H2,(H,19,20)
InChIKeyMATLRAQBZJFRSN-UHFFFAOYSA-N
XLogP4.51
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
The IUPAC name of 4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide (CID 603152) is 4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
The canonical SMILES for 4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide is N#Cc1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCC2.
What is the InChIKey of 4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
The InChIKey is MATLRAQBZJFRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c17-11-7-5-10(6-8-11)15(20)19-16-13(9-18)12-3-1-2-4-14(12)21-16/h5-8H,1-4H2,(H,19,20).
What are the key properties of 4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide has a molecular weight of 361.26 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide is sourced from PubChem (CID 603152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).