(10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one

C20H19NO3S — CID 27879470

IUPAC(10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1cccs1)OCO3
InChIInChI=1S/C20H19NO3S/c1-20(2)8-13-19(14(22)9-20)18(17-4-3-5-25-17)11-6-15-16(24-10-23-15)7-12(11)21-13/h3-7,18,21H,8-10H2,1-2H3/t18-/m1/s1
InChIKeyGRKAFZBSKLNUJO-GOSISDBHSA-N
MW353.44 g/mol
LogP4.68
Rot. Bonds1

About (10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one

(10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one (PubChem CID 27879470) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is (10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one.

Molecular Properties

Compound Name(10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
PubChem CID27879470
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name(10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1cccs1)OCO3
InChIInChI=1S/C20H19NO3S/c1-20(2)8-13-19(14(22)9-20)18(17-4-3-5-25-17)11-6-15-16(24-10-23-15)7-12(11)21-13/h3-7,18,21H,8-10H2,1-2H3/t18-/m1/s1
InChIKeyGRKAFZBSKLNUJO-GOSISDBHSA-N
XLogP4.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one with MolForge

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Related Compounds

(10R)-10-(3,4-dichlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879482
(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 7363321
(10R)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228335
(10R)-10-(2,3-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879553
(10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 42549341
(10R)-10-(3-ethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228338
2-[2-[(10S)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydro-[1,3]dioxolo[4,5-b]acridin-10-yl]phenoxy]acetic acid
CID 27879609
(10S)-10-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879559
(10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879540
11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 15995788
9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 2945972
8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 2972061

Frequently Asked Questions

What is the IUPAC name of (10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The IUPAC name of (10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one (CID 27879470) is (10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one.
What is the SMILES notation for (10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The canonical SMILES for (10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one is CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1cccs1)OCO3.
What is the InChIKey of (10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The InChIKey is GRKAFZBSKLNUJO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-20(2)8-13-19(14(22)9-20)18(17-4-3-5-25-17)11-6-15-16(24-10-23-15)7-12(11)21-13/h3-7,18,21H,8-10H2,1-2H3/t18-/m1/s1.
What are the key properties of (10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
(10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one has a molecular weight of 353.44 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one is sourced from PubChem (CID 27879470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).