7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one

C13H18N2O2S — CID 66103975

IUPAC7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one
SMILESCC(CO)CSc1cc2c(cc1N)NC(=O)CC2
InChIInChI=1S/C13H18N2O2S/c1-8(6-16)7-18-12-4-9-2-3-13(17)15-11(9)5-10(12)14/h4-5,8,16H,2-3,6-7,14H2,1H3,(H,15,17)
InChIKeyJMVHDBBNBKEJEZ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.87
Rot. Bonds4

About 7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one

7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 66103975) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID66103975
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one
SMILESCC(CO)CSc1cc2c(cc1N)NC(=O)CC2
InChIInChI=1S/C13H18N2O2S/c1-8(6-16)7-18-12-4-9-2-3-13(17)15-11(9)5-10(12)14/h4-5,8,16H,2-3,6-7,14H2,1H3,(H,15,17)
InChIKeyJMVHDBBNBKEJEZ-UHFFFAOYSA-N
XLogP1.87
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 66103519
7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one
CID 66105681
7-amino-6-[(3-hydroxy-2-methylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 65034025
6-amino-7-(1-hydroxypropan-2-ylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43498917
6-amino-7-[(2-methyl-3-methylsulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 63982484
6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one
CID 61297339
7-amino-6-phenylsulfanyl-3,4-dihydro-1H-quinolin-2-one
CID 43450016
2-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-N-propan-2-ylacetamide
CID 43567820
7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one
CID 61347249
6-amino-7-(2-methylpropylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43455514
6-amino-7-[2-hydroxyethyl(methyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 43455612
7-amino-6-(4-methylpentan-2-yloxy)-3,4-dihydro-1H-quinolin-2-one
CID 43449981

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one (CID 66103975) is 7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one is CC(CO)CSc1cc2c(cc1N)NC(=O)CC2.
What is the InChIKey of 7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is JMVHDBBNBKEJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-8(6-16)7-18-12-4-9-2-3-13(17)15-11(9)5-10(12)14/h4-5,8,16H,2-3,6-7,14H2,1H3,(H,15,17).
What are the key properties of 7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one?
7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 266.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 66103975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).