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

C19H17N3O2S — CID 135928469

IUPAC2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(O)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C19H17N3O2S/c1-22(2)10-16-20-17-14-9-12(11-3-6-13(23)7-4-11)5-8-15(14)25-18(17)19(24)21-16/h3-9,23H,10H2,1-2H3,(H,20,21,24)
InChIKeyPJNOYUGDEFSKQL-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.57
Rot. Bonds3

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

2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135928469) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135928469
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(O)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C19H17N3O2S/c1-22(2)10-16-20-17-14-9-12(11-3-6-13(23)7-4-11)5-8-15(14)25-18(17)19(24)21-16/h3-9,23H,10H2,1-2H3,(H,20,21,24)
InChIKeyPJNOYUGDEFSKQL-UHFFFAOYSA-N
XLogP3.57
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Benzothienopyrimidinone deriv., 14a
CID 135927946
Benzothienopyrimidinone deriv., 14f
CID 135927949
Benzothienopyrimidinone deriv., 14m
CID 135927952
Benzothienopyrimidinone deriv., 20c
CID 135927974
Benzothienopyrimidinone deriv., 18a
CID 135927969
Benzothienopyrimidinone deriv., 18b
CID 135927970
Benzothienopyrimidinone deriv., 19b
CID 135927971
Benzothienopyrimidinone deriv., 19c
CID 135927972
Benzothienopyrimidinone deriv., 6t
CID 135927938
Benzothienopyrimidinone deriv., 14e
CID 135927948
Benzothienopyrimidinone deriv., 14l
CID 135927951
N-[(3-methoxyphenyl)methyl]-2-{4-methyl-6-oxo-8-thia-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetamide
CID 27372290

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135928469) is 2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4ccc(O)cc4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is PJNOYUGDEFSKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-22(2)10-16-20-17-14-9-12(11-3-6-13(23)7-4-11)5-8-15(14)25-18(17)19(24)21-16/h3-9,23H,10H2,1-2H3,(H,20,21,24).
What are the key properties of 2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 351.43 g/mol, XLogP of 3.57, 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-(4-hydroxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135928469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).