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

C28H24ClN3O3S — CID 177001271

IUPAC7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2ccc(OC)nc2)c(C2CC2)c1
InChIInChI=1S/C28H24ClN3O3S/c1-3-15-4-8-18(20(12-15)17-6-7-17)26-31-27-23(19-9-10-21(29)24(33)25(19)36-27)28(34)32(26)14-16-5-11-22(35-2)30-13-16/h4-5,8-13,17,33H,3,6-7,14H2,1-2H3
InChIKeyXJKHJUBJOAXHHL-UHFFFAOYSA-N
MW518.04 g/mol
LogP6.53
Rot. Bonds6

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

7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 177001271) has the molecular formula C28H24ClN3O3S and a molecular weight of 518.04 g/mol. Its IUPAC name is 7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID177001271
Molecular FormulaC28H24ClN3O3S
Molecular Weight518.04 g/mol
Exact Mass517.12
IUPAC Name7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2ccc(OC)nc2)c(C2CC2)c1
InChIInChI=1S/C28H24ClN3O3S/c1-3-15-4-8-18(20(12-15)17-6-7-17)26-31-27-23(19-9-10-21(29)24(33)25(19)36-27)28(34)32(26)14-16-5-11-22(35-2)30-13-16/h4-5,8-13,17,33H,3,6-7,14H2,1-2H3
InChIKeyXJKHJUBJOAXHHL-UHFFFAOYSA-N
XLogP6.53
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 56.53
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-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 177001271) is 7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCc1ccc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2ccc(OC)nc2)c(C2CC2)c1.
What is the InChIKey of 7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XJKHJUBJOAXHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3S/c1-3-15-4-8-18(20(12-15)17-6-7-17)26-31-27-23(19-9-10-21(29)24(33)25(19)36-27)28(34)32(26)14-16-5-11-22(35-2)30-13-16/h4-5,8-13,17,33H,3,6-7,14H2,1-2H3.
What are the key properties of 7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 518.04 g/mol, XLogP of 6.53, 6 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-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 177001271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).