4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione

C21H17N3O2S — CID 10523512

IUPAC4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione
SMILESS=c1nc(Nc2ccccc2)c2c(-c3ccco3)c3c(nc2o1)CCCC3
InChIInChI=1S/C21H17N3O2S/c27-21-24-19(22-13-7-2-1-3-8-13)18-17(16-11-6-12-25-16)14-9-4-5-10-15(14)23-20(18)26-21/h1-3,6-8,11-12H,4-5,9-10H2,(H,22,24,27)
InChIKeyYHBBJISXUIIWAT-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.83
Rot. Bonds3

About 4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione

4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione (PubChem CID 10523512) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione.

Molecular Properties

Compound Name4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione
PubChem CID10523512
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione
SMILESS=c1nc(Nc2ccccc2)c2c(-c3ccco3)c3c(nc2o1)CCCC3
InChIInChI=1S/C21H17N3O2S/c27-21-24-19(22-13-7-2-1-3-8-13)18-17(16-11-6-12-25-16)14-9-4-5-10-15(14)23-20(18)26-21/h1-3,6-8,11-12H,4-5,9-10H2,(H,22,24,27)
InChIKeyYHBBJISXUIIWAT-UHFFFAOYSA-N
XLogP5.83
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione with MolForge

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Related Compounds

4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinolin-2-one
CID 10546374
4-N-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
CID 134116460
2-[[9-(furan-2-yl)-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-b]quinolin-2-yl]sulfanyl]acetate
CID 7378875
2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 82089655
2-(furan-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62203023
4-N-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-N-phenylbenzene-1,4-diamine
CID 22695657
2-amino-4-(furan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 754321
butyl 3-amino-4-(furan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 4521595
2-(furan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975234
2-[4-[[2-(furan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide
CID 90338497
N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 50800702
6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
CID 1314962

Frequently Asked Questions

What is the IUPAC name of 4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione?
The IUPAC name of 4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione (CID 10523512) is 4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione.
What is the SMILES notation for 4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione?
The canonical SMILES for 4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione is S=c1nc(Nc2ccccc2)c2c(-c3ccco3)c3c(nc2o1)CCCC3.
What is the InChIKey of 4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione?
The InChIKey is YHBBJISXUIIWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c27-21-24-19(22-13-7-2-1-3-8-13)18-17(16-11-6-12-25-16)14-9-4-5-10-15(14)23-20(18)26-21/h1-3,6-8,11-12H,4-5,9-10H2,(H,22,24,27).
What are the key properties of 4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione?
4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione has a molecular weight of 375.45 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-5-(furan-2-yl)-6,7,8,9-tetrahydro-[1,3]oxazino[6,5-b]quinoline-2-thione is sourced from PubChem (CID 10523512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).