2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide

C17H16BrNOS — CID 80958800

IUPAC2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NC2CCSc3ccccc32)c1
InChIInChI=1S/C17H16BrNOS/c1-11-6-7-14(18)13(10-11)17(20)19-15-8-9-21-16-5-3-2-4-12(15)16/h2-7,10,15H,8-9H2,1H3,(H,19,20)
InChIKeyGZBYOPZRWAAHJH-UHFFFAOYSA-N
MW362.29 g/mol
LogP4.72
Rot. Bonds2

About 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide

2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide (PubChem CID 80958800) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide
PubChem CID80958800
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC Name2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NC2CCSc3ccccc32)c1
InChIInChI=1S/C17H16BrNOS/c1-11-6-7-14(18)13(10-11)17(20)19-15-8-9-21-16-5-3-2-4-12(15)16/h2-7,10,15H,8-9H2,1H3,(H,19,20)
InChIKeyGZBYOPZRWAAHJH-UHFFFAOYSA-N
XLogP4.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2,5-dimethylthiophene-3-carboxamide
CID 8893170
N-(3,4-dihydro-2H-thiochromen-4-yl)-2,6-dimethylquinoline-4-carboxamide
CID 18193189
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-iodobenzamide
CID 51173241
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976311
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide
CID 8894216
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide
CID 43697769
N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43126179
N-(3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-1H-pyridine-3-carboxamide
CID 103336899
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-methylthiophene-2-carboxamide
CID 47106126
2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide
CID 103862955
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 39546539
2,5-dimethyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7919785

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide (CID 80958800) is 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NC2CCSc3ccccc32)c1.
What is the InChIKey of 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide?
The InChIKey is GZBYOPZRWAAHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNOS/c1-11-6-7-14(18)13(10-11)17(20)19-15-8-9-21-16-5-3-2-4-12(15)16/h2-7,10,15H,8-9H2,1H3,(H,19,20).
What are the key properties of 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide?
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide has a molecular weight of 362.29 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide is sourced from PubChem (CID 80958800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).