2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C20H19N3OS — CID 135927922

IUPAC2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1-c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C20H19N3OS/c1-12-6-4-5-7-14(12)13-8-9-16-15(10-13)18-19(25-16)20(24)22-17(21-18)11-23(2)3/h4-10H,11H2,1-3H3,(H,21,22,24)
InChIKeyOTLXPFZNAMLUDF-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.17
Rot. Bonds3

About 2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927922) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927922
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1-c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C20H19N3OS/c1-12-6-4-5-7-14(12)13-8-9-16-15(10-13)18-19(25-16)20(24)22-17(21-18)11-23(2)3/h4-10H,11H2,1-3H3,(H,21,22,24)
InChIKeyOTLXPFZNAMLUDF-UHFFFAOYSA-N
XLogP4.17
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927922) is 2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is Cc1ccccc1-c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is OTLXPFZNAMLUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-12-6-4-5-7-14(12)13-8-9-16-15(10-13)18-19(25-16)20(24)22-17(21-18)11-23(2)3/h4-10H,11H2,1-3H3,(H,21,22,24).
What are the key properties of 2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 349.46 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-(2-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).