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

C15H14BrNOS — CID 61096318

IUPAC6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(C(Br)c2ccc3c(c2)CCC(=O)N3)s1
InChIInChI=1S/C15H14BrNOS/c1-9-2-6-13(19-9)15(16)11-3-5-12-10(8-11)4-7-14(18)17-12/h2-3,5-6,8,15H,4,7H2,1H3,(H,17,18)
InChIKeyPKTODHABVKHDIB-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.43
Rot. Bonds2

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

6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 61096318) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is 6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID61096318
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(C(Br)c2ccc3c(c2)CCC(=O)N3)s1
InChIInChI=1S/C15H14BrNOS/c1-9-2-6-13(19-9)15(16)11-3-5-12-10(8-11)4-7-14(18)17-12/h2-3,5-6,8,15H,4,7H2,1H3,(H,17,18)
InChIKeyPKTODHABVKHDIB-UHFFFAOYSA-N
XLogP4.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 79996839
6-[ethylamino-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 43490884
7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61085236
6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 107980890
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
6-[bromo-(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096119
6-[bromo-(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61098118
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one
CID 65238601
6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 79981205

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one (CID 61096318) is 6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one is Cc1ccc(C(Br)c2ccc3c(c2)CCC(=O)N3)s1.
What is the InChIKey of 6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PKTODHABVKHDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c1-9-2-6-13(19-9)15(16)11-3-5-12-10(8-11)4-7-14(18)17-12/h2-3,5-6,8,15H,4,7H2,1H3,(H,17,18).
What are the key properties of 6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one?
6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 336.25 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 61096318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).