2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C21H18ClFN2O3S2 — CID 18563289

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c(c2=O)SCC3)cc1OC
InChIInChI=1S/C21H18ClFN2O3S2/c1-27-17-7-6-12(10-18(17)28-2)25-20(26)19-16(8-9-29-19)24-21(25)30-11-13-14(22)4-3-5-15(13)23/h3-7,10H,8-9,11H2,1-2H3
InChIKeyXOCYHQIPUHRCKZ-UHFFFAOYSA-N
MW464.97 g/mol
LogP4.98
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 18563289) has the molecular formula C21H18ClFN2O3S2 and a molecular weight of 464.97 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID18563289
Molecular FormulaC21H18ClFN2O3S2
Molecular Weight464.97 g/mol
Exact Mass464.04
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c(c2=O)SCC3)cc1OC
InChIInChI=1S/C21H18ClFN2O3S2/c1-27-17-7-6-12(10-18(17)28-2)25-20(26)19-16(8-9-29-19)24-21(25)30-11-13-14(22)4-3-5-15(13)23/h3-7,10H,8-9,11H2,1-2H3
InChIKeyXOCYHQIPUHRCKZ-UHFFFAOYSA-N
XLogP4.98
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207908
3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563290
3-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563287
3-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207905
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563052
2-[(2-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155280
(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
CID 118464813
3-(3-methoxyphenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7507145
2-ethylsulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7507146
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 44894329
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4115991
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563191

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 18563289) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c(c2=O)SCC3)cc1OC.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is XOCYHQIPUHRCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3S2/c1-27-17-7-6-12(10-18(17)28-2)25-20(26)19-16(8-9-29-19)24-21(25)30-11-13-14(22)4-3-5-15(13)23/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 464.97 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 18563289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).