6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C17H16ClN4O2S+ — CID 135824634

IUPAC6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C1C[NH+](Cc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)CCN1
InChIInChI=1S/C17H15ClN4O2S/c18-11-3-1-10(2-4-11)13-7-12-16(25-13)17(24)21-14(20-12)8-22-6-5-19-15(23)9-22/h1-4,7H,5-6,8-9H2,(H,19,23)(H,20,21,24)/p+1
InChIKeyXYXFTHHLPUZIRS-UHFFFAOYSA-O
MW375.86 g/mol
LogP0.82
Rot. Bonds3

About 6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135824634) has the molecular formula C17H16ClN4O2S+ and a molecular weight of 375.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135824634
Molecular FormulaC17H16ClN4O2S+
Molecular Weight375.86 g/mol
Exact Mass375.07
IUPAC Name6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C1C[NH+](Cc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)CCN1
InChIInChI=1S/C17H15ClN4O2S/c18-11-3-1-10(2-4-11)13-7-12-16(25-13)17(24)21-14(20-12)8-22-6-5-19-15(23)9-22/h1-4,7H,5-6,8-9H2,(H,19,23)(H,20,21,24)/p+1
InChIKeyXYXFTHHLPUZIRS-UHFFFAOYSA-O
XLogP0.82
TPSA79.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135824634) is 6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=C1C[NH+](Cc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)CCN1.
What is the InChIKey of 6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XYXFTHHLPUZIRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15ClN4O2S/c18-11-3-1-10(2-4-11)13-7-12-16(25-13)17(24)21-14(20-12)8-22-6-5-19-15(23)9-22/h1-4,7H,5-6,8-9H2,(H,19,23)(H,20,21,24)/p+1.
What are the key properties of 6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 375.86 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135824634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).