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

C23H14Cl2FN3O3S — CID 176750692

IUPAC7-chloro-2-(4-chloro-2-cyclopropyl-5-fluorophenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(nc(-c3cc(F)c(Cl)cc3C3CC3)n1Cc1cnco1)sc1c(O)c(Cl)ccc12
InChIInChI=1S/C23H14Cl2FN3O3S/c24-15-4-3-12-18-22(33-20(12)19(15)30)28-21(29(23(18)31)8-11-7-27-9-32-11)14-6-17(26)16(25)5-13(14)10-1-2-10/h3-7,9-10,30H,1-2,8H2
InChIKeyWHWJKVPQXKROJK-UHFFFAOYSA-N
MW502.35 g/mol
LogP6.34
Rot. Bonds4

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

7-chloro-2-(4-chloro-2-cyclopropyl-5-fluorophenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 176750692) has the molecular formula C23H14Cl2FN3O3S and a molecular weight of 502.35 g/mol. Its IUPAC name is 7-chloro-2-(4-chloro-2-cyclopropyl-5-fluorophenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-(4-chloro-2-cyclopropyl-5-fluorophenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID176750692
Molecular FormulaC23H14Cl2FN3O3S
Molecular Weight502.35 g/mol
Exact Mass501.01
IUPAC Name7-chloro-2-(4-chloro-2-cyclopropyl-5-fluorophenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(nc(-c3cc(F)c(Cl)cc3C3CC3)n1Cc1cnco1)sc1c(O)c(Cl)ccc12
InChIInChI=1S/C23H14Cl2FN3O3S/c24-15-4-3-12-18-22(33-20(12)19(15)30)28-21(29(23(18)31)8-11-7-27-9-32-11)14-6-17(26)16(25)5-13(14)10-1-2-10/h3-7,9-10,30H,1-2,8H2
InChIKeyWHWJKVPQXKROJK-UHFFFAOYSA-N
XLogP6.34
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4-chloro-2-cyclopropyl-5-fluorophenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-(4-chloro-2-cyclopropyl-5-fluorophenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 176750692) is 7-chloro-2-(4-chloro-2-cyclopropyl-5-fluorophenyl)-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-(4-chloro-2-cyclopropyl-5-fluorophenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-(4-chloro-2-cyclopropyl-5-fluorophenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c(nc(-c3cc(F)c(Cl)cc3C3CC3)n1Cc1cnco1)sc1c(O)c(Cl)ccc12.
What is the InChIKey of 7-chloro-2-(4-chloro-2-cyclopropyl-5-fluorophenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WHWJKVPQXKROJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2FN3O3S/c24-15-4-3-12-18-22(33-20(12)19(15)30)28-21(29(23(18)31)8-11-7-27-9-32-11)14-6-17(26)16(25)5-13(14)10-1-2-10/h3-7,9-10,30H,1-2,8H2.
What are the key properties of 7-chloro-2-(4-chloro-2-cyclopropyl-5-fluorophenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-chloro-2-(4-chloro-2-cyclopropyl-5-fluorophenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 502.35 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4-chloro-2-cyclopropyl-5-fluorophenyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 176750692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).