2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H21N3O4S — CID 177001132

IUPAC2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)c(C)ccc4c3c(=O)n2Cc2cnoc2)c(C2CC2)c1
InChIInChI=1S/C25H21N3O4S/c1-13-3-7-18-20-24(33-22(18)21(13)29)27-23(28(25(20)30)11-14-10-26-32-12-14)17-8-6-16(31-2)9-19(17)15-4-5-15/h3,6-10,12,15,29H,4-5,11H2,1-2H3
InChIKeyVGJIYXFCIVNFJO-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.21
Rot. Bonds5

About 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 177001132) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID177001132
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)c(C)ccc4c3c(=O)n2Cc2cnoc2)c(C2CC2)c1
InChIInChI=1S/C25H21N3O4S/c1-13-3-7-18-20-24(33-22(18)21(13)29)27-23(28(25(20)30)11-14-10-26-32-12-14)17-8-6-16(31-2)9-19(17)15-4-5-15/h3,6-10,12,15,29H,4-5,11H2,1-2H3
InChIKeyVGJIYXFCIVNFJO-UHFFFAOYSA-N
XLogP5.21
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 177001132) is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(O)c(C)ccc4c3c(=O)n2Cc2cnoc2)c(C2CC2)c1.
What is the InChIKey of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VGJIYXFCIVNFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-13-3-7-18-20-24(33-22(18)21(13)29)27-23(28(25(20)30)11-14-10-26-32-12-14)17-8-6-16(31-2)9-19(17)15-4-5-15/h3,6-10,12,15,29H,4-5,11H2,1-2H3.
What are the key properties of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 459.53 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 177001132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).