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

C19H16FN3OS — CID 135927947

IUPAC2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4cccc(F)c4)cc32)c(=O)[nH]1
InChIInChI=1S/C19H16FN3OS/c1-23(2)10-16-21-17-14-9-12(11-4-3-5-13(20)8-11)6-7-15(14)25-18(17)19(24)22-16/h3-9H,10H2,1-2H3,(H,21,22,24)
InChIKeyQNIVGJHTGPNPHG-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.01
Rot. Bonds3

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

2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927947) has the molecular formula C19H16FN3OS and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927947
Molecular FormulaC19H16FN3OS
Molecular Weight353.42 g/mol
Exact Mass353.10
IUPAC Name2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4cccc(F)c4)cc32)c(=O)[nH]1
InChIInChI=1S/C19H16FN3OS/c1-23(2)10-16-21-17-14-9-12(11-4-3-5-13(20)8-11)6-7-15(14)25-18(17)19(24)22-16/h3-9H,10H2,1-2H3,(H,21,22,24)
InChIKeyQNIVGJHTGPNPHG-UHFFFAOYSA-N
XLogP4.01
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.01
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-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927947) is 2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4cccc(F)c4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is QNIVGJHTGPNPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3OS/c1-23(2)10-16-21-17-14-9-12(11-4-3-5-13(20)8-11)6-7-15(14)25-18(17)19(24)22-16/h3-9H,10H2,1-2H3,(H,21,22,24).
What are the key properties of 2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 353.42 g/mol, XLogP of 4.01, 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-(3-fluorophenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).