3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C22H23ClN4O5S — CID 166384856

IUPAC3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOCCC1CN(C(=O)c2cc(O)ccc2Cl)CCN1C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C22H23ClN4O5S/c1-32-8-4-14-11-25(22(31)17-10-15(28)2-3-18(17)23)6-7-27(14)19(29)12-26-13-24-20-16(21(26)30)5-9-33-20/h2-3,5,9-10,13-14,28H,4,6-8,11-12H2,1H3
InChIKeyZQHUCJIPFGEDHF-UHFFFAOYSA-N
MW490.97 g/mol
LogP2.21
Rot. Bonds6

About 3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 166384856) has the molecular formula C22H23ClN4O5S and a molecular weight of 490.97 g/mol. Its IUPAC name is 3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID166384856
Molecular FormulaC22H23ClN4O5S
Molecular Weight490.97 g/mol
Exact Mass490.11
IUPAC Name3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOCCC1CN(C(=O)c2cc(O)ccc2Cl)CCN1C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C22H23ClN4O5S/c1-32-8-4-14-11-25(22(31)17-10-15(28)2-3-18(17)23)6-7-27(14)19(29)12-26-13-24-20-16(21(26)30)5-9-33-20/h2-3,5,9-10,13-14,28H,4,6-8,11-12H2,1H3
InChIKeyZQHUCJIPFGEDHF-UHFFFAOYSA-N
XLogP2.21
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 166384856) is 3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is COCCC1CN(C(=O)c2cc(O)ccc2Cl)CCN1C(=O)Cn1cnc2sccc2c1=O.
What is the InChIKey of 3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZQHUCJIPFGEDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5S/c1-32-8-4-14-11-25(22(31)17-10-15(28)2-3-18(17)23)6-7-27(14)19(29)12-26-13-24-20-16(21(26)30)5-9-33-20/h2-3,5,9-10,13-14,28H,4,6-8,11-12H2,1H3.
What are the key properties of 3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 490.97 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166384856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).