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

C21H21N3OS — CID 135927920

IUPAC2-[(dimethylamino)methyl]-8-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCC(c1ccccc1)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C21H21N3OS/c1-13(14-7-5-4-6-8-14)15-9-10-17-16(11-15)19-20(26-17)21(25)23-18(22-19)12-24(2)3/h4-11,13H,12H2,1-3H3,(H,22,23,25)
InChIKeyLMKPQMOEIJCWGT-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.35
Rot. Bonds4

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

2-[(dimethylamino)methyl]-8-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927920) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927920
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name2-[(dimethylamino)methyl]-8-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCC(c1ccccc1)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C21H21N3OS/c1-13(14-7-5-4-6-8-14)15-9-10-17-16(11-15)19-20(26-17)21(25)23-18(22-19)12-24(2)3/h4-11,13H,12H2,1-3H3,(H,22,23,25)
InChIKeyLMKPQMOEIJCWGT-UHFFFAOYSA-N
XLogP4.35
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.35
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-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927920) is 2-[(dimethylamino)methyl]-8-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CC(c1ccccc1)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is LMKPQMOEIJCWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-13(14-7-5-4-6-8-14)15-9-10-17-16(11-15)19-20(26-17)21(25)23-18(22-19)12-24(2)3/h4-11,13H,12H2,1-3H3,(H,22,23,25).
What are the key properties of 2-[(dimethylamino)methyl]-8-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 363.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-(1-phenylethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).