2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H20N2O3S — CID 169265142

IUPAC2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(-c2ccc(OC)cc2C2CC2)nc2sc3c(O)cccc3c2c1=O
InChIInChI=1S/C22H20N2O3S/c1-3-24-20(14-10-9-13(27-2)11-16(14)12-7-8-12)23-21-18(22(24)26)15-5-4-6-17(25)19(15)28-21/h4-6,9-12,25H,3,7-8H2,1-2H3
InChIKeyUTIGMCPGQWZHLB-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.89
Rot. Bonds4

About 2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 169265142) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID169265142
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(-c2ccc(OC)cc2C2CC2)nc2sc3c(O)cccc3c2c1=O
InChIInChI=1S/C22H20N2O3S/c1-3-24-20(14-10-9-13(27-2)11-16(14)12-7-8-12)23-21-18(22(24)26)15-5-4-6-17(25)19(15)28-21/h4-6,9-12,25H,3,7-8H2,1-2H3
InChIKeyUTIGMCPGQWZHLB-UHFFFAOYSA-N
XLogP4.89
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 169265142) is 2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCn1c(-c2ccc(OC)cc2C2CC2)nc2sc3c(O)cccc3c2c1=O.
What is the InChIKey of 2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is UTIGMCPGQWZHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-3-24-20(14-10-9-13(27-2)11-16(14)12-7-8-12)23-21-18(22(24)26)15-5-4-6-17(25)19(15)28-21/h4-6,9-12,25H,3,7-8H2,1-2H3.
What are the key properties of 2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 392.48 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-4-methoxyphenyl)-3-ethyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169265142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).