6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one

C15H13Br2NOS — CID 79996839

IUPAC6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cc(C(Br)c2ccc3c(c2)CCC(=O)N3)sc1Br
InChIInChI=1S/C15H13Br2NOS/c1-8-6-12(20-15(8)17)14(16)10-2-4-11-9(7-10)3-5-13(19)18-11/h2,4,6-7,14H,3,5H2,1H3,(H,18,19)
InChIKeyBNUXPPUYDMQHRE-UHFFFAOYSA-N
MW415.15 g/mol
LogP5.19
Rot. Bonds2

About 6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one

6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 79996839) has the molecular formula C15H13Br2NOS and a molecular weight of 415.15 g/mol. Its IUPAC name is 6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID79996839
Molecular FormulaC15H13Br2NOS
Molecular Weight415.15 g/mol
Exact Mass412.91
IUPAC Name6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cc(C(Br)c2ccc3c(c2)CCC(=O)N3)sc1Br
InChIInChI=1S/C15H13Br2NOS/c1-8-6-12(20-15(8)17)14(16)10-2-4-11-9(7-10)3-5-13(19)18-11/h2,4,6-7,14H,3,5H2,1H3,(H,18,19)
InChIKeyBNUXPPUYDMQHRE-UHFFFAOYSA-N
XLogP5.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.15
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 79981205
6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096318
5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one
CID 65238601
6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 107980890
6-[bromo-(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096119
6-[amino-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 80536155
6-[bromo-(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61098118
6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096921
6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 79211839
6-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61098117
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
6-[amino-(5-bromo-2-methylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 65308230

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one (CID 79996839) is 6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one is Cc1cc(C(Br)c2ccc3c(c2)CCC(=O)N3)sc1Br.
What is the InChIKey of 6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is BNUXPPUYDMQHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NOS/c1-8-6-12(20-15(8)17)14(16)10-2-4-11-9(7-10)3-5-13(19)18-11/h2,4,6-7,14H,3,5H2,1H3,(H,18,19).
What are the key properties of 6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one?
6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 415.15 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 79996839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).