2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one

C27H30N4O3S — CID 169265099

IUPAC2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCN2CCN(C)CC2)c(C2CC2)c1
InChIInChI=1S/C27H30N4O3S/c1-29-10-12-30(13-11-29)14-15-31-25(19-9-8-18(34-2)16-21(19)17-6-7-17)28-26-23(27(31)33)20-4-3-5-22(32)24(20)35-26/h3-5,8-9,16-17,32H,6-7,10-15H2,1-2H3
InChIKeyBXVDMQXOJSBDEV-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.12
Rot. Bonds6

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

2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 169265099) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID169265099
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCN2CCN(C)CC2)c(C2CC2)c1
InChIInChI=1S/C27H30N4O3S/c1-29-10-12-30(13-11-29)14-15-31-25(19-9-8-18(34-2)16-21(19)17-6-7-17)28-26-23(27(31)33)20-4-3-5-22(32)24(20)35-26/h3-5,8-9,16-17,32H,6-7,10-15H2,1-2H3
InChIKeyBXVDMQXOJSBDEV-UHFFFAOYSA-N
XLogP4.12
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.12
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-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 169265099) is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCN2CCN(C)CC2)c(C2CC2)c1.
What is the InChIKey of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BXVDMQXOJSBDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-29-10-12-30(13-11-29)14-15-31-25(19-9-8-18(34-2)16-21(19)17-6-7-17)28-26-23(27(31)33)20-4-3-5-22(32)24(20)35-26/h3-5,8-9,16-17,32H,6-7,10-15H2,1-2H3.
What are the key properties of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 490.63 g/mol, XLogP of 4.12, 6 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-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169265099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).