5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one

C23H16FN3OS3 — CID 2190900

IUPAC5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc(CSc2nc3scc(-c4ccc(F)cc4)c3c(=O)n2-c2ccccc2)cs1
InChIInChI=1S/C23H16FN3OS3/c1-14-25-17(11-29-14)12-31-23-26-21-20(22(28)27(23)18-5-3-2-4-6-18)19(13-30-21)15-7-9-16(24)10-8-15/h2-11,13H,12H2,1H3
InChIKeyFNYYDMZRMHEPTG-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.31
Rot. Bonds5

About 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one

5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2190900) has the molecular formula C23H16FN3OS3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID2190900
Molecular FormulaC23H16FN3OS3
Molecular Weight465.60 g/mol
Exact Mass465.04
IUPAC Name5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc(CSc2nc3scc(-c4ccc(F)cc4)c3c(=O)n2-c2ccccc2)cs1
InChIInChI=1S/C23H16FN3OS3/c1-14-25-17(11-29-14)12-31-23-26-21-20(22(28)27(23)18-5-3-2-4-6-18)19(13-30-21)15-7-9-16(24)10-8-15/h2-11,13H,12H2,1H3
InChIKeyFNYYDMZRMHEPTG-UHFFFAOYSA-N
XLogP6.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-allyl-2-(((2-methylthiazol-4-yl)methyl)thio)-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one
CID 983914
2-[(2-Methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 983916
2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2084568
2-[(2-Phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607
7-Methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3846110
2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4881247
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 59250330
3-Allyl-2-({2-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-YL]-2-oxoethyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3H)-one
CID 1554266
2-[2-[1-(2,5-Difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2241411
2-[2-(Dimethylamino)ethylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 2460453
2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylbenzamide
CID 2671879
3-(4-Fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 44441385

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 2190900) is 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one is Cc1nc(CSc2nc3scc(-c4ccc(F)cc4)c3c(=O)n2-c2ccccc2)cs1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is FNYYDMZRMHEPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3OS3/c1-14-25-17(11-29-14)12-31-23-26-21-20(22(28)27(23)18-5-3-2-4-6-18)19(13-30-21)15-7-9-16(24)10-8-15/h2-11,13H,12H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 465.60 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2190900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).