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

C19H16FN3O2S — CID 135927952

IUPAC2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(O)c(F)c4)cc32)c(=O)[nH]1
InChIInChI=1S/C19H16FN3O2S/c1-23(2)9-16-21-17-12-7-10(11-3-5-14(24)13(20)8-11)4-6-15(12)26-18(17)19(25)22-16/h3-8,24H,9H2,1-2H3,(H,21,22,25)
InChIKeyRDPIVXMVUFXNIS-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.71
Rot. Bonds3

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

2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927952) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927952
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(O)c(F)c4)cc32)c(=O)[nH]1
InChIInChI=1S/C19H16FN3O2S/c1-23(2)9-16-21-17-12-7-10(11-3-5-14(24)13(20)8-11)4-6-15(12)26-18(17)19(25)22-16/h3-8,24H,9H2,1-2H3,(H,21,22,25)
InChIKeyRDPIVXMVUFXNIS-UHFFFAOYSA-N
XLogP3.71
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927952) is 2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4ccc(O)c(F)c4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is RDPIVXMVUFXNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c1-23(2)9-16-21-17-12-7-10(11-3-5-14(24)13(20)8-11)4-6-15(12)26-18(17)19(25)22-16/h3-8,24H,9H2,1-2H3,(H,21,22,25).
What are the key properties of 2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 369.42 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-(3-fluoro-4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).