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

C20H16Cl2N2O2S2 — CID 2155291

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SCc2ccc(Cl)c(Cl)c2)nc2c(c1=O)SCC2
InChIInChI=1S/C20H16Cl2N2O2S2/c1-26-17-5-3-2-4-16(17)24-19(25)18-15(8-9-27-18)23-20(24)28-11-12-6-7-13(21)14(22)10-12/h2-7,10H,8-9,11H2,1H3
InChIKeyTXPCNZYVGIKMSI-UHFFFAOYSA-N
MW451.40 g/mol
LogP5.49
Rot. Bonds5

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

2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155291) has the molecular formula C20H16Cl2N2O2S2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155291
Molecular FormulaC20H16Cl2N2O2S2
Molecular Weight451.40 g/mol
Exact Mass450.00
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SCc2ccc(Cl)c(Cl)c2)nc2c(c1=O)SCC2
InChIInChI=1S/C20H16Cl2N2O2S2/c1-26-17-5-3-2-4-16(17)24-19(25)18-15(8-9-27-18)23-20(24)28-11-12-6-7-13(21)14(22)10-12/h2-7,10H,8-9,11H2,1H3
InChIKeyTXPCNZYVGIKMSI-UHFFFAOYSA-N
XLogP5.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155291) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COc1ccccc1-n1c(SCc2ccc(Cl)c(Cl)c2)nc2c(c1=O)SCC2.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is TXPCNZYVGIKMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2S2/c1-26-17-5-3-2-4-16(17)24-19(25)18-15(8-9-27-18)23-20(24)28-11-12-6-7-13(21)14(22)10-12/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 451.40 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).