2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one

C16H15FN2O2S2 — CID 99872485

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
SMILESC[C@@H](O)Cn1c(SCc2ccc(F)cc2)nc2ccsc2c1=O
InChIInChI=1S/C16H15FN2O2S2/c1-10(20)8-19-15(21)14-13(6-7-22-14)18-16(19)23-9-11-2-4-12(17)5-3-11/h2-7,10,20H,8-9H2,1H3/t10-/m1/s1
InChIKeyICZGRQJFEVUDPO-SNVBAGLBSA-N
MW350.44 g/mol
LogP3.27
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 99872485) has the molecular formula C16H15FN2O2S2 and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID99872485
Molecular FormulaC16H15FN2O2S2
Molecular Weight350.44 g/mol
Exact Mass350.06
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
SMILESC[C@@H](O)Cn1c(SCc2ccc(F)cc2)nc2ccsc2c1=O
InChIInChI=1S/C16H15FN2O2S2/c1-10(20)8-19-15(21)14-13(6-7-22-14)18-16(19)23-9-11-2-4-12(17)5-3-11/h2-7,10,20H,8-9H2,1H3/t10-/m1/s1
InChIKeyICZGRQJFEVUDPO-SNVBAGLBSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 53335521
12-[(4-fluorophenyl)methylsulfanyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770394
2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331705
2-[(4-fluorophenyl)methylsulfanyl]-3-(6-oxo-1H-pyrazin-3-yl)thieno[3,2-d]pyrimidin-4-one
CID 178171340
2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 95915014
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 53366555
N-butyl-2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921378
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 46921416
3-[(4-fluorophenyl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921442
2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 3566812
3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 5044700
N-(3,4-difluorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922341

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one (CID 99872485) is 2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one is C[C@@H](O)Cn1c(SCc2ccc(F)cc2)nc2ccsc2c1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ICZGRQJFEVUDPO-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15FN2O2S2/c1-10(20)8-19-15(21)14-13(6-7-22-14)18-16(19)23-9-11-2-4-12(17)5-3-11/h2-7,10,20H,8-9H2,1H3/t10-/m1/s1.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 350.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 99872485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).