2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one

C29H28N4O3S — CID 169265209

IUPAC2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCN(C)Cc2ccncc2)c(C2CC2)c1
InChIInChI=1S/C29H28N4O3S/c1-32(17-18-10-12-30-13-11-18)14-15-33-27(21-9-8-20(36-2)16-23(21)19-6-7-19)31-28-25(29(33)35)22-4-3-5-24(34)26(22)37-28/h3-5,8-13,16,19,34H,6-7,14-15,17H2,1-2H3
InChIKeySQGQGSYLGXXHDI-UHFFFAOYSA-N
MW512.64 g/mol
LogP5.40
Rot. Bonds8

About 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 169265209) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID169265209
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCN(C)Cc2ccncc2)c(C2CC2)c1
InChIInChI=1S/C29H28N4O3S/c1-32(17-18-10-12-30-13-11-18)14-15-33-27(21-9-8-20(36-2)16-23(21)19-6-7-19)31-28-25(29(33)35)22-4-3-5-24(34)26(22)37-28/h3-5,8-13,16,19,34H,6-7,14-15,17H2,1-2H3
InChIKeySQGQGSYLGXXHDI-UHFFFAOYSA-N
XLogP5.40
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 169265209) is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCN(C)Cc2ccncc2)c(C2CC2)c1.
What is the InChIKey of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SQGQGSYLGXXHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-32(17-18-10-12-30-13-11-18)14-15-33-27(21-9-8-20(36-2)16-23(21)19-6-7-19)31-28-25(29(33)35)22-4-3-5-24(34)26(22)37-28/h3-5,8-13,16,19,34H,6-7,14-15,17H2,1-2H3.
What are the key properties of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 512.64 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169265209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).