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

C20H16ClFN2O2S2 — CID 2155289

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2
InChIInChI=1S/C20H16ClFN2O2S2/c1-26-17-8-3-2-7-16(17)24-19(25)18-15(9-10-27-18)23-20(24)28-11-12-13(21)5-4-6-14(12)22/h2-8H,9-11H2,1H3
InChIKeyAFXIZNAHUDWQBB-UHFFFAOYSA-N
MW434.95 g/mol
LogP4.97
Rot. Bonds5

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155289) has the molecular formula C20H16ClFN2O2S2 and a molecular weight of 434.95 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155289
Molecular FormulaC20H16ClFN2O2S2
Molecular Weight434.95 g/mol
Exact Mass434.03
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2
InChIInChI=1S/C20H16ClFN2O2S2/c1-26-17-8-3-2-7-16(17)24-19(25)18-15(9-10-27-18)23-20(24)28-11-12-13(21)5-4-6-14(12)22/h2-8H,9-11H2,1H3
InChIKeyAFXIZNAHUDWQBB-UHFFFAOYSA-N
XLogP4.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyphenyl)-2-(propylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155273
Ethyl 2-{[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-5-YL]sulfanyl}acetate
CID 3539551
2-[(4-Methoxyphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871297
N-(4-fluorophenyl)-2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155253
2-((2-(indolin-1-yl)-2-oxoethyl)thio)-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 4295876
2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(m-tolyl)acetamide
CID 4535213
{[3-(4-Chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 5169870
2-chloro-N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-N-(2-ethoxyphenyl)benzamide
CID 2357209
N-(2-methoxy-5-methylphenyl)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 4794665
2-Chloro-N-[2-({3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methoxy)phenyl]benzamide
CID 16009478
N-(5-Chloro-2-methoxy-phenyl)-2-(4-hydroxy-6-phenyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 135403338
N-(5-chloro-2-methoxyphenyl)-2-((3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2052867

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155289) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COc1ccccc1-n1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is AFXIZNAHUDWQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O2S2/c1-26-17-8-3-2-7-16(17)24-19(25)18-15(9-10-27-18)23-20(24)28-11-12-13(21)5-4-6-14(12)22/h2-8H,9-11H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 434.95 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).