5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C23H21ClN4O2S — CID 2576716

IUPAC5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(c3ccccc3O)CC2)nc2scc(-c3ccccc3Cl)c12
InChIInChI=1S/C23H21ClN4O2S/c24-17-6-2-1-5-15(17)16-14-31-23-21(16)22(30)25-20(26-23)13-27-9-11-28(12-10-27)18-7-3-4-8-19(18)29/h1-8,14,29H,9-13H2,(H,25,26,30)
InChIKeyCLOWJYGSYZQMOQ-UHFFFAOYSA-N
MW452.97 g/mol
LogP4.33
Rot. Bonds4

About 5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2576716) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2576716
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Name5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(c3ccccc3O)CC2)nc2scc(-c3ccccc3Cl)c12
InChIInChI=1S/C23H21ClN4O2S/c24-17-6-2-1-5-15(17)16-14-31-23-21(16)22(30)25-20(26-23)13-27-9-11-28(12-10-27)18-7-3-4-8-19(18)29/h1-8,14,29H,9-13H2,(H,25,26,30)
InChIKeyCLOWJYGSYZQMOQ-UHFFFAOYSA-N
XLogP4.33
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 2576716) is 5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CCN(c3ccccc3O)CC2)nc2scc(-c3ccccc3Cl)c12.
What is the InChIKey of 5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CLOWJYGSYZQMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c24-17-6-2-1-5-15(17)16-14-31-23-21(16)22(30)25-20(26-23)13-27-9-11-28(12-10-27)18-7-3-4-8-19(18)29/h1-8,14,29H,9-13H2,(H,25,26,30).
What are the key properties of 5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 452.97 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2576716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).