6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one

C24H15ClN2O3S — CID 90647130

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one
SMILESO=c1c2cc(Cl)ccc2sc2c(NCc3ccc4c(c3)OCO4)nc3ccccc3c12
InChIInChI=1S/C24H15ClN2O3S/c25-14-6-8-20-16(10-14)22(28)21-15-3-1-2-4-17(15)27-24(23(21)31-20)26-11-13-5-7-18-19(9-13)30-12-29-18/h1-10H,11-12H2,(H,26,27)
InChIKeyGJTGLNSYGMJLHL-UHFFFAOYSA-N
MW446.92 g/mol
LogP5.96
Rot. Bonds3

About 6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one

6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one (PubChem CID 90647130) has the molecular formula C24H15ClN2O3S and a molecular weight of 446.92 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one
PubChem CID90647130
Molecular FormulaC24H15ClN2O3S
Molecular Weight446.92 g/mol
Exact Mass446.05
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one
SMILESO=c1c2cc(Cl)ccc2sc2c(NCc3ccc4c(c3)OCO4)nc3ccccc3c12
InChIInChI=1S/C24H15ClN2O3S/c25-14-6-8-20-16(10-14)22(28)21-15-3-1-2-4-17(15)27-24(23(21)31-20)26-11-13-5-7-18-19(9-13)30-12-29-18/h1-10H,11-12H2,(H,26,27)
InChIKeyGJTGLNSYGMJLHL-UHFFFAOYSA-N
XLogP5.96
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.92
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid
CID 18796748
3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 86207063
4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride
CID 172761752
6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid
CID 21183941
4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol
CID 18980300
N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
CID 21004066
3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione
CID 142659013
CID 158745583
CID 158745583
N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine
CID 23931420
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one
CID 46337475
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
CID 53012207

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one (CID 90647130) is 6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one is O=c1c2cc(Cl)ccc2sc2c(NCc3ccc4c(c3)OCO4)nc3ccccc3c12.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one?
The InChIKey is GJTGLNSYGMJLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O3S/c25-14-6-8-20-16(10-14)22(28)21-15-3-1-2-4-17(15)27-24(23(21)31-20)26-11-13-5-7-18-19(9-13)30-12-29-18/h1-10H,11-12H2,(H,26,27).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one?
6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one has a molecular weight of 446.92 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one is sourced from PubChem (CID 90647130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).