2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one

C23H19FN2O3S2 — CID 3683912

IUPAC2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1CC1CCCO1)c1ccccc1F
InChIInChI=1S/C23H19FN2O3S2/c24-17-9-3-1-7-15(17)18(27)13-30-23-25-20-16-8-2-4-10-19(16)31-21(20)22(28)26(23)12-14-6-5-11-29-14/h1-4,7-10,14H,5-6,11-13H2
InChIKeyMACLXVQPADIZBD-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.90
Rot. Bonds6

About 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 3683912) has the molecular formula C23H19FN2O3S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID3683912
Molecular FormulaC23H19FN2O3S2
Molecular Weight454.55 g/mol
Exact Mass454.08
IUPAC Name2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1CC1CCCO1)c1ccccc1F
InChIInChI=1S/C23H19FN2O3S2/c24-17-9-3-1-7-15(17)18(27)13-30-23-25-20-16-8-2-4-10-19(16)31-21(20)22(28)26(23)12-14-6-5-11-29-14/h1-4,7-10,14H,5-6,11-13H2
InChIKeyMACLXVQPADIZBD-UHFFFAOYSA-N
XLogP4.90
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515515
4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071570
N-(4-chlorophenyl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770971
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46256385
4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071263
N-(4-methylphenyl)-2-[[6-oxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071192
N-[(4-methylphenyl)methyl]-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071199
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8676139
N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071287
N-(3-methylbutyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071258

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 3683912) is 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CC1CCCO1)c1ccccc1F.
What is the InChIKey of 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is MACLXVQPADIZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S2/c24-17-9-3-1-7-15(17)18(27)13-30-23-25-20-16-8-2-4-10-19(16)31-21(20)22(28)26(23)12-14-6-5-11-29-14/h1-4,7-10,14H,5-6,11-13H2.
What are the key properties of 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 454.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3683912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).