2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H28N4O3S — CID 169265164

IUPAC2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCN2CCNCC2)c(C2CC2)c1
InChIInChI=1S/C26H28N4O3S/c1-33-17-7-8-18(20(15-17)16-5-6-16)24-28-25-22(19-3-2-4-21(31)23(19)34-25)26(32)30(24)14-13-29-11-9-27-10-12-29/h2-4,7-8,15-16,27,31H,5-6,9-14H2,1H3
InChIKeyCEMFILKJAXEVJC-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.78
Rot. Bonds6

About 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 169265164) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID169265164
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCN2CCNCC2)c(C2CC2)c1
InChIInChI=1S/C26H28N4O3S/c1-33-17-7-8-18(20(15-17)16-5-6-16)24-28-25-22(19-3-2-4-21(31)23(19)34-25)26(32)30(24)14-13-29-11-9-27-10-12-29/h2-4,7-8,15-16,27,31H,5-6,9-14H2,1H3
InChIKeyCEMFILKJAXEVJC-UHFFFAOYSA-N
XLogP3.78
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.78
H-Bond Donors ≤ 52
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-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 169265164) is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCN2CCNCC2)c(C2CC2)c1.
What is the InChIKey of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CEMFILKJAXEVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-33-17-7-8-18(20(15-17)16-5-6-16)24-28-25-22(19-3-2-4-21(31)23(19)34-25)26(32)30(24)14-13-29-11-9-27-10-12-29/h2-4,7-8,15-16,27,31H,5-6,9-14H2,1H3.
What are the key properties of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 476.60 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 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-piperazin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169265164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).