7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one

C27H19ClF3N3O3S — CID 176750662

IUPAC7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2ccc(C(F)(F)F)nc2)c(C2CC2)c1
InChIInChI=1S/C27H19ClF3N3O3S/c1-37-15-5-6-16(18(10-15)14-3-4-14)24-33-25-21(17-7-8-19(28)22(35)23(17)38-25)26(36)34(24)12-13-2-9-20(32-11-13)27(29,30)31/h2,5-11,14,35H,3-4,12H2,1H3
InChIKeySIDFZJDQIWDFND-UHFFFAOYSA-N
MW557.98 g/mol
LogP6.99
Rot. Bonds5

About 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 176750662) has the molecular formula C27H19ClF3N3O3S and a molecular weight of 557.98 g/mol. Its IUPAC name is 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID176750662
Molecular FormulaC27H19ClF3N3O3S
Molecular Weight557.98 g/mol
Exact Mass557.08
IUPAC Name7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2ccc(C(F)(F)F)nc2)c(C2CC2)c1
InChIInChI=1S/C27H19ClF3N3O3S/c1-37-15-5-6-16(18(10-15)14-3-4-14)24-33-25-21(17-7-8-19(28)22(35)23(17)38-25)26(36)34(24)12-13-2-9-20(32-11-13)27(29,30)31/h2,5-11,14,35H,3-4,12H2,1H3
InChIKeySIDFZJDQIWDFND-UHFFFAOYSA-N
XLogP6.99
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.98
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 176750662) is 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2ccc(C(F)(F)F)nc2)c(C2CC2)c1.
What is the InChIKey of 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SIDFZJDQIWDFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N3O3S/c1-37-15-5-6-16(18(10-15)14-3-4-14)24-33-25-21(17-7-8-19(28)22(35)23(17)38-25)26(36)34(24)12-13-2-9-20(32-11-13)27(29,30)31/h2,5-11,14,35H,3-4,12H2,1H3.
What are the key properties of 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 557.98 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 176750662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).