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

C21H19ClN2O3S2 — CID 16801392

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3ccccc3Cl)nc3c(c2=O)SCC3)cc1OC
InChIInChI=1S/C21H19ClN2O3S2/c1-26-17-8-7-14(11-18(17)27-2)24-20(25)19-16(9-10-28-19)23-21(24)29-12-13-5-3-4-6-15(13)22/h3-8,11H,9-10,12H2,1-2H3
InChIKeyPKMRGYMKZVKOLW-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.84
Rot. Bonds6

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

2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 16801392) has the molecular formula C21H19ClN2O3S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID16801392
Molecular FormulaC21H19ClN2O3S2
Molecular Weight446.98 g/mol
Exact Mass446.05
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3ccccc3Cl)nc3c(c2=O)SCC3)cc1OC
InChIInChI=1S/C21H19ClN2O3S2/c1-26-17-8-7-14(11-18(17)27-2)24-20(25)19-16(9-10-28-19)23-21(24)29-12-13-5-3-4-6-15(13)22/h3-8,11H,9-10,12H2,1-2H3
InChIKeyPKMRGYMKZVKOLW-UHFFFAOYSA-N
XLogP4.84
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 16801392) is 2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COc1ccc(-n2c(SCc3ccccc3Cl)nc3c(c2=O)SCC3)cc1OC.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is PKMRGYMKZVKOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S2/c1-26-17-8-7-14(11-18(17)27-2)24-20(25)19-16(9-10-28-19)23-21(24)29-12-13-5-3-4-6-15(13)22/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 446.98 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 16801392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).