3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C17H20N2O2S2 — CID 756751

IUPAC3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCOc1ccc(-n2c(SC(C)C)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C17H20N2O2S2/c1-4-21-13-7-5-12(6-8-13)19-16(20)15-14(9-10-22-15)18-17(19)23-11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyXCBNFRLNMOYTDY-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.78
Rot. Bonds5

About 3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 756751) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID756751
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCOc1ccc(-n2c(SC(C)C)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C17H20N2O2S2/c1-4-21-13-7-5-12(6-8-13)19-16(20)15-14(9-10-22-15)18-17(19)23-11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyXCBNFRLNMOYTDY-UHFFFAOYSA-N
XLogP3.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 756751) is 3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCOc1ccc(-n2c(SC(C)C)nc3c(c2=O)SCC3)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is XCBNFRLNMOYTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-4-21-13-7-5-12(6-8-13)19-16(20)15-14(9-10-22-15)18-17(19)23-11(2)3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 348.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 756751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).