7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one

C14H19N3O3S — CID 63923886

IUPAC7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one
SMILESNc1cc2c(cc1NC1CCCS(=O)(=O)C1)CCC(=O)N2
InChIInChI=1S/C14H19N3O3S/c15-11-7-12-9(3-4-14(18)17-12)6-13(11)16-10-2-1-5-21(19,20)8-10/h6-7,10,16H,1-5,8,15H2,(H,17,18)
InChIKeySTEZYLURZSQBIS-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.14
Rot. Bonds2

About 7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one

7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 63923886) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID63923886
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one
SMILESNc1cc2c(cc1NC1CCCS(=O)(=O)C1)CCC(=O)N2
InChIInChI=1S/C14H19N3O3S/c15-11-7-12-9(3-4-14(18)17-12)6-13(11)16-10-2-1-5-21(19,20)8-10/h6-7,10,16H,1-5,8,15H2,(H,17,18)
InChIKeySTEZYLURZSQBIS-UHFFFAOYSA-N
XLogP1.14
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-6-(oxan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one
CID 55189494
7-amino-6-[(3-methylcyclopentyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 114543241
6-amino-7-(oxan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one
CID 63360200
7-amino-6-[(2,2-dimethylcyclopentyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 79861240
7-amino-6-[(2-ethylcyclohexyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 61466841
6-amino-7-[(2-hydroxycyclohexyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 62360498
5-amino-6-(cyclopentylamino)-1,3-dihydroindol-2-one
CID 43451665
7-amino-6-(2-cyclopentylethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 60920159
6-amino-7-[(2-methylcyclopentyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 63278188
6-(cyclohexylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43427172
6-amino-7-[[2-(hydroxymethyl)cyclopentyl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 106358997
2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63923493

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one (CID 63923886) is 7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one is Nc1cc2c(cc1NC1CCCS(=O)(=O)C1)CCC(=O)N2.
What is the InChIKey of 7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is STEZYLURZSQBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c15-11-7-12-9(3-4-14(18)17-12)6-13(11)16-10-2-1-5-21(19,20)8-10/h6-7,10,16H,1-5,8,15H2,(H,17,18).
What are the key properties of 7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one?
7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 309.39 g/mol, XLogP of 1.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[(1,1-dioxothian-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 63923886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).