7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H22ClN3O4S — CID 176750718

IUPAC7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)Oc1ccc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2cnco2)c(C2CC2)c1
InChIInChI=1S/C26H22ClN3O4S/c1-13(2)34-15-5-6-17(19(9-15)14-3-4-14)24-29-25-21(18-7-8-20(27)22(31)23(18)35-25)26(32)30(24)11-16-10-28-12-33-16/h5-10,12-14,31H,3-4,11H2,1-2H3
InChIKeyVCGAFAFOXPVNOW-UHFFFAOYSA-N
MW508.00 g/mol
LogP6.34
Rot. Bonds6

About 7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 176750718) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is 7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID176750718
Molecular FormulaC26H22ClN3O4S
Molecular Weight508.00 g/mol
Exact Mass507.10
IUPAC Name7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)Oc1ccc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2cnco2)c(C2CC2)c1
InChIInChI=1S/C26H22ClN3O4S/c1-13(2)34-15-5-6-17(19(9-15)14-3-4-14)24-29-25-21(18-7-8-20(27)22(31)23(18)35-25)26(32)30(24)11-16-10-28-12-33-16/h5-10,12-14,31H,3-4,11H2,1-2H3
InChIKeyVCGAFAFOXPVNOW-UHFFFAOYSA-N
XLogP6.34
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 176750718) is 7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)Oc1ccc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2cnco2)c(C2CC2)c1.
What is the InChIKey of 7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VCGAFAFOXPVNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-13(2)34-15-5-6-17(19(9-15)14-3-4-14)24-29-25-21(18-7-8-20(27)22(31)23(18)35-25)26(32)30(24)11-16-10-28-12-33-16/h5-10,12-14,31H,3-4,11H2,1-2H3.
What are the key properties of 7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 508.00 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(2-cyclopropyl-4-propan-2-yloxyphenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 176750718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).