(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C20H17N3O2S — CID 153374789

IUPAC(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncsc4c3)C1=N2
InChIInChI=1S/C20H17N3O2S/c1-11-7-14-16(8-12(11)2)22-19-20(25,18(14)24)5-6-23(19)13-3-4-15-17(9-13)26-10-21-15/h3-4,7-10,25H,5-6H2,1-2H3/t20-/m1/s1
InChIKeyZPNUEPPFULCJOW-HXUWFJFHSA-N
MW363.44 g/mol
LogP3.78
Rot. Bonds1

About (3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 153374789) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is (3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID153374789
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncsc4c3)C1=N2
InChIInChI=1S/C20H17N3O2S/c1-11-7-14-16(8-12(11)2)22-19-20(25,18(14)24)5-6-23(19)13-3-4-15-17(9-13)26-10-21-15/h3-4,7-10,25H,5-6H2,1-2H3/t20-/m1/s1
InChIKeyZPNUEPPFULCJOW-HXUWFJFHSA-N
XLogP3.78
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784587
1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784522
1-cinnolin-6-yl-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784533
[(3aS)-1-(1,3-benzothiazol-5-yl)-6,7-dimethyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] hypoiodite
CID 170024653
(3aS)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 151598148
1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784557
(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 148715088
(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 156697055
N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide
CID 158452831
1-(1,3-benzothiazol-6-yl)-4-methylimidazolidin-2-one
CID 59636211
1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one
CID 169040252
9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
CID 155783990

Frequently Asked Questions

What is the IUPAC name of (3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of (3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 153374789) is (3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for (3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for (3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncsc4c3)C1=N2.
What is the InChIKey of (3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is ZPNUEPPFULCJOW-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-11-7-14-16(8-12(11)2)22-19-20(25,18(14)24)5-6-23(19)13-3-4-15-17(9-13)26-10-21-15/h3-4,7-10,25H,5-6H2,1-2H3/t20-/m1/s1.
What are the key properties of (3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 363.44 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 153374789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).