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

C19H17NO3S — CID 27879013

IUPAC(10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCc1ccsc1[C@@H]1C2=C(CCCC2=O)Nc2cc3c(cc21)OCO3
InChIInChI=1S/C19H17NO3S/c1-10-5-6-24-19(10)17-11-7-15-16(23-9-22-15)8-13(11)20-12-3-2-4-14(21)18(12)17/h5-8,17,20H,2-4,9H2,1H3/t17-/m0/s1
InChIKeyRHDJLELLUWWBKB-KRWDZBQOSA-N
MW339.42 g/mol
LogP4.35
Rot. Bonds1

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

(10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one (PubChem CID 27879013) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is (10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one.

Molecular Properties

Compound Name(10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
PubChem CID27879013
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name(10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCc1ccsc1[C@@H]1C2=C(CCCC2=O)Nc2cc3c(cc21)OCO3
InChIInChI=1S/C19H17NO3S/c1-10-5-6-24-19(10)17-11-7-15-16(23-9-22-15)8-13(11)20-12-3-2-4-14(21)18(12)17/h5-8,17,20H,2-4,9H2,1H3/t17-/m0/s1
InChIKeyRHDJLELLUWWBKB-KRWDZBQOSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(10S)-10-(4-chlorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879030
(10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879134
(10R)-10-(2,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879512
(10R)-10-[4-(diethylamino)phenyl]-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27878729
(4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548977
(10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879470
(4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135818181
3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135646100
7-(3-methylthiophen-2-yl)-7,9,10,11-tetrahydrocyclopenta[b][1,7]phenanthrolin-8-one
CID 139267218
(10R)-10-(3,4-dichlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879482
6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2896907
methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721410

Frequently Asked Questions

What is the IUPAC name of (10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The IUPAC name of (10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one (CID 27879013) is (10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one.
What is the SMILES notation for (10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The canonical SMILES for (10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one is Cc1ccsc1[C@@H]1C2=C(CCCC2=O)Nc2cc3c(cc21)OCO3.
What is the InChIKey of (10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The InChIKey is RHDJLELLUWWBKB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-10-5-6-24-19(10)17-11-7-15-16(23-9-22-15)8-13(11)20-12-3-2-4-14(21)18(12)17/h5-8,17,20H,2-4,9H2,1H3/t17-/m0/s1.
What are the key properties of (10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
(10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one has a molecular weight of 339.42 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one is sourced from PubChem (CID 27879013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).