6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one

C15H14ClNO2S — CID 80642258

IUPAC6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(O)c3sccc3Cl)ccc21
InChIInChI=1S/C15H14ClNO2S/c1-17-12-4-2-10(8-9(12)3-5-13(17)18)14(19)15-11(16)6-7-20-15/h2,4,6-8,14,19H,3,5H2,1H3
InChIKeyAEQRLTILGFVENL-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.39
Rot. Bonds2

About 6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one

6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 80642258) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID80642258
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(O)c3sccc3Cl)ccc21
InChIInChI=1S/C15H14ClNO2S/c1-17-12-4-2-10(8-9(12)3-5-13(17)18)14(19)15-11(16)6-7-20-15/h2,4,6-8,14,19H,3,5H2,1H3
InChIKeyAEQRLTILGFVENL-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 80642258) is 6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(C(O)c3sccc3Cl)ccc21.
What is the InChIKey of 6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is AEQRLTILGFVENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-17-12-4-2-10(8-9(12)3-5-13(17)18)14(19)15-11(16)6-7-20-15/h2,4,6-8,14,19H,3,5H2,1H3.
What are the key properties of 6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one?
6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 307.80 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 80642258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).