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

C19H17N3OS — CID 135927946

IUPAC2-[(dimethylamino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccccc4)cc32)c(=O)[nH]1
InChIInChI=1S/C19H17N3OS/c1-22(2)11-16-20-17-14-10-13(12-6-4-3-5-7-12)8-9-15(14)24-18(17)19(23)21-16/h3-10H,11H2,1-2H3,(H,20,21,23)
InChIKeyKSFKMCQSTBWUED-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.87
Rot. Bonds3

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

2-[(dimethylamino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927946) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927946
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name2-[(dimethylamino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccccc4)cc32)c(=O)[nH]1
InChIInChI=1S/C19H17N3OS/c1-22(2)11-16-20-17-14-10-13(12-6-4-3-5-7-12)8-9-15(14)24-18(17)19(23)21-16/h3-10H,11H2,1-2H3,(H,20,21,23)
InChIKeyKSFKMCQSTBWUED-UHFFFAOYSA-N
XLogP3.87
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzothienopyrimidinone deriv., 20a
CID 135856841
Benzothienopyrimidinone deriv., 14d
CID 135927921
Benzothienopyrimidinone deriv., 14i
CID 135927923
Benzothienopyrimidinone deriv., 14f
CID 135927949
Benzothienopyrimidinone deriv., 20b
CID 135927973
[1]Benzothieno[3,2-d]pyrimidin-4(3H)-one, 2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-
CID 135928469
8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566502
Benzothienopyrimidinone deriv., 14h
CID 135927950
Benzothienopyrimidinone deriv., 20e
CID 135927979
Benzothienopyrimidinone deriv., 6a
CID 135856854
Benzothienopyrimidinone deriv., 6b
CID 135856859
Benzothienopyrimidinone deriv., 10b
CID 135856897

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927946) is 2-[(dimethylamino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4ccccc4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is KSFKMCQSTBWUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-22(2)11-16-20-17-14-10-13(12-6-4-3-5-7-12)8-9-15(14)24-18(17)19(23)21-16/h3-10H,11H2,1-2H3,(H,20,21,23).
What are the key properties of 2-[(dimethylamino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 335.43 g/mol, XLogP of 3.87, 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-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).