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

C27H22FN3O3S — CID 177001268

IUPAC2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc2c(sc3nc(-c4ccc(F)cc4C4CC4)n(Cc4cnc(C5CC5)o4)c(=O)c32)c1O
InChIInChI=1S/C27H22FN3O3S/c1-13-2-8-19-21-26(35-23(19)22(13)32)30-24(18-9-7-16(28)10-20(18)14-3-4-14)31(27(21)33)12-17-11-29-25(34-17)15-5-6-15/h2,7-11,14-15,32H,3-6,12H2,1H3
InChIKeyIZESMKXAMZTZKW-UHFFFAOYSA-N
MW487.56 g/mol
LogP6.22
Rot. Bonds5

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

2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 177001268) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID177001268
Molecular FormulaC27H22FN3O3S
Molecular Weight487.56 g/mol
Exact Mass487.14
IUPAC Name2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc2c(sc3nc(-c4ccc(F)cc4C4CC4)n(Cc4cnc(C5CC5)o4)c(=O)c32)c1O
InChIInChI=1S/C27H22FN3O3S/c1-13-2-8-19-21-26(35-23(19)22(13)32)30-24(18-9-7-16(28)10-20(18)14-3-4-14)31(27(21)33)12-17-11-29-25(34-17)15-5-6-15/h2,7-11,14-15,32H,3-6,12H2,1H3
InChIKeyIZESMKXAMZTZKW-UHFFFAOYSA-N
XLogP6.22
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 177001268) is 2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc2c(sc3nc(-c4ccc(F)cc4C4CC4)n(Cc4cnc(C5CC5)o4)c(=O)c32)c1O.
What is the InChIKey of 2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IZESMKXAMZTZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c1-13-2-8-19-21-26(35-23(19)22(13)32)30-24(18-9-7-16(28)10-20(18)14-3-4-14)31(27(21)33)12-17-11-29-25(34-17)15-5-6-15/h2,7-11,14-15,32H,3-6,12H2,1H3.
What are the key properties of 2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 487.56 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-4-fluorophenyl)-3-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 177001268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).