1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone

C20H20N2O3S2 — CID 1144538

IUPAC1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1OC
InChIInChI=1S/C20H20N2O3S2/c1-24-15-8-7-12(9-16(15)25-2)14(23)10-26-19-18-13-5-3-4-6-17(13)27-20(18)22-11-21-19/h7-9,11H,3-6,10H2,1-2H3
InChIKeyIUXUBTXZFKXCBA-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.56
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone

1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone (PubChem CID 1144538) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
PubChem CID1144538
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1OC
InChIInChI=1S/C20H20N2O3S2/c1-24-15-8-7-12(9-16(15)25-2)14(23)10-26-19-18-13-5-3-4-6-17(13)27-20(18)22-11-21-19/h7-9,11H,3-6,10H2,1-2H3
InChIKeyIUXUBTXZFKXCBA-UHFFFAOYSA-N
XLogP4.56
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone (CID 1144538) is 1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone is COc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The InChIKey is IUXUBTXZFKXCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-24-15-8-7-12(9-16(15)25-2)14(23)10-26-19-18-13-5-3-4-6-17(13)27-20(18)22-11-21-19/h7-9,11H,3-6,10H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone has a molecular weight of 400.53 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone is sourced from PubChem (CID 1144538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).