2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate

C27H27N3O6S — CID 169265116

IUPAC2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCOC(=O)N2CCOCC2)c(C2CC2)c1
InChIInChI=1S/C27H27N3O6S/c1-34-17-7-8-18(20(15-17)16-5-6-16)24-28-25-22(19-3-2-4-21(31)23(19)37-25)26(32)30(24)11-14-36-27(33)29-9-12-35-13-10-29/h2-4,7-8,15-16,31H,5-6,9-14H2,1H3
InChIKeyVWCYEBOOYXEOIH-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.34
Rot. Bonds6

About 2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate

2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate (PubChem CID 169265116) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate.

Molecular Properties

Compound Name2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate
PubChem CID169265116
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Name2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCOC(=O)N2CCOCC2)c(C2CC2)c1
InChIInChI=1S/C27H27N3O6S/c1-34-17-7-8-18(20(15-17)16-5-6-16)24-28-25-22(19-3-2-4-21(31)23(19)37-25)26(32)30(24)11-14-36-27(33)29-9-12-35-13-10-29/h2-4,7-8,15-16,31H,5-6,9-14H2,1H3
InChIKeyVWCYEBOOYXEOIH-UHFFFAOYSA-N
XLogP4.34
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate?
The IUPAC name of 2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate (CID 169265116) is 2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate.
What is the SMILES notation for 2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate?
The canonical SMILES for 2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate is COc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCOC(=O)N2CCOCC2)c(C2CC2)c1.
What is the InChIKey of 2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate?
The InChIKey is VWCYEBOOYXEOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-34-17-7-8-18(20(15-17)16-5-6-16)24-28-25-22(19-3-2-4-21(31)23(19)37-25)26(32)30(24)11-14-36-27(33)29-9-12-35-13-10-29/h2-4,7-8,15-16,31H,5-6,9-14H2,1H3.
What are the key properties of 2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate?
2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl morpholine-4-carboxylate is sourced from PubChem (CID 169265116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).