2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H17ClN2O3S — CID 3805825

IUPAC2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3c2C(=O)NC(c2cc4c(cc2Cl)OCO4)N3)C1
InChIInChI=1S/C18H17ClN2O3S/c1-8-2-3-9-14(4-8)25-18-15(9)17(22)20-16(21-18)10-5-12-13(6-11(10)19)24-7-23-12/h5-6,8,16,21H,2-4,7H2,1H3,(H,20,22)
InChIKeyKNODGZDUZBWMBR-UHFFFAOYSA-N
MW376.87 g/mol
LogP4.11
Rot. Bonds1

About 2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3805825) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3805825
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3c2C(=O)NC(c2cc4c(cc2Cl)OCO4)N3)C1
InChIInChI=1S/C18H17ClN2O3S/c1-8-2-3-9-14(4-8)25-18-15(9)17(22)20-16(21-18)10-5-12-13(6-11(10)19)24-7-23-12/h5-6,8,16,21H,2-4,7H2,1H3,(H,20,22)
InChIKeyKNODGZDUZBWMBR-UHFFFAOYSA-N
XLogP4.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7270774
(2S,7R)-2-(5-bromo-3-chloro-2-hydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26876275
(2S,7R)-2-(3,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287906
(2R,7S)-2-(5-chloro-2-hydroxy-3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287927
(2R,7R)-7-methyl-2-(2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952151
2-(2-hydroxy-5-methylphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3746898
(2S,7S)-7-methyl-2-(5-methylthiophen-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7288016
2-(3,5-diiodo-2-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3472521
(2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27523810
(2S,7R)-2-(5-bromo-2-hydroxy-3-methylphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287800
(2S,7R)-2-(furan-2-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952178
(2S,7S)-2-(2,4-dimethoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1220405

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3805825) is 2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3c2C(=O)NC(c2cc4c(cc2Cl)OCO4)N3)C1.
What is the InChIKey of 2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KNODGZDUZBWMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-8-2-3-9-14(4-8)25-18-15(9)17(22)20-16(21-18)10-5-12-13(6-11(10)19)24-7-23-12/h5-6,8,16,21H,2-4,7H2,1H3,(H,20,22).
What are the key properties of 2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 376.87 g/mol, XLogP of 4.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3805825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).