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

C15H15BrN2OS — CID 79981205

IUPAC6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cc(C(N)c2ccc3c(c2)CCC(=O)N3)sc1Br
InChIInChI=1S/C15H15BrN2OS/c1-8-6-12(20-15(8)16)14(17)10-2-4-11-9(7-10)3-5-13(19)18-11/h2,4,6-7,14H,3,5,17H2,1H3,(H,18,19)
InChIKeyZZFZBXDAPFHTEE-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.75
Rot. Bonds2

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

6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 79981205) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID79981205
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cc(C(N)c2ccc3c(c2)CCC(=O)N3)sc1Br
InChIInChI=1S/C15H15BrN2OS/c1-8-6-12(20-15(8)16)14(17)10-2-4-11-9(7-10)3-5-13(19)18-11/h2,4,6-7,14H,3,5,17H2,1H3,(H,18,19)
InChIKeyZZFZBXDAPFHTEE-UHFFFAOYSA-N
XLogP3.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one (CID 79981205) is 6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one is Cc1cc(C(N)c2ccc3c(c2)CCC(=O)N3)sc1Br.
What is the InChIKey of 6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ZZFZBXDAPFHTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-8-6-12(20-15(8)16)14(17)10-2-4-11-9(7-10)3-5-13(19)18-11/h2,4,6-7,14H,3,5,17H2,1H3,(H,18,19).
What are the key properties of 6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one?
6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 351.27 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 79981205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).