(10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one

C18H22N2O4S — CID 7349821

IUPAC(10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
SMILESCOc1cc2c(cc1OC)CN1C(=S)N(C[C@H]3CCCO3)C(=O)[C@H]1C2
InChIInChI=1S/C18H22N2O4S/c1-22-15-7-11-6-14-17(21)20(10-13-4-3-5-24-13)18(25)19(14)9-12(11)8-16(15)23-2/h7-8,13-14H,3-6,9-10H2,1-2H3/t13-,14-/m1/s1
InChIKeyJUZIJWUKWUGDFW-ZIAGYGMSSA-N
MW362.45 g/mol
LogP1.74
Rot. Bonds4

About (10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one

(10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (PubChem CID 7349821) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.

Molecular Properties

Compound Name(10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
PubChem CID7349821
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
SMILESCOc1cc2c(cc1OC)CN1C(=S)N(C[C@H]3CCCO3)C(=O)[C@H]1C2
InChIInChI=1S/C18H22N2O4S/c1-22-15-7-11-6-14-17(21)20(10-13-4-3-5-24-13)18(25)19(14)9-12(11)8-16(15)23-2/h7-8,13-14H,3-6,9-10H2,1-2H3/t13-,14-/m1/s1
InChIKeyJUZIJWUKWUGDFW-ZIAGYGMSSA-N
XLogP1.74
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione
CID 126660070
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 98652750
3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 7026051
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126084921
5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 4595024
2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126086845
[2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 2892271
1-(oxolan-2-ylmethyl)piperazine-2,6-dione
CID 64982518
3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27518149
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 55401442
(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126090574
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 838600

Frequently Asked Questions

What is the IUPAC name of (10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The IUPAC name of (10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (CID 7349821) is (10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.
What is the SMILES notation for (10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The canonical SMILES for (10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is COc1cc2c(cc1OC)CN1C(=S)N(C[C@H]3CCCO3)C(=O)[C@H]1C2.
What is the InChIKey of (10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The InChIKey is JUZIJWUKWUGDFW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-22-15-7-11-6-14-17(21)20(10-13-4-3-5-24-13)18(25)19(14)9-12(11)8-16(15)23-2/h7-8,13-14H,3-6,9-10H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
(10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one has a molecular weight of 362.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is sourced from PubChem (CID 7349821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).