2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C22H19ClN4O2S — CID 42945200

IUPAC2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1sc2ccccc2c1Cl)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C22H19ClN4O2S/c23-20-16-5-1-2-6-17(16)30-21(20)22(29)26-11-9-25(10-12-26)14-15-13-19(28)27-8-4-3-7-18(27)24-15/h1-8,13H,9-12,14H2
InChIKeyTUBUHLBRTWSXAQ-UHFFFAOYSA-N
MW438.94 g/mol
LogP3.52
Rot. Bonds3

About 2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 42945200) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID42945200
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC Name2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1sc2ccccc2c1Cl)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C22H19ClN4O2S/c23-20-16-5-1-2-6-17(16)30-21(20)22(29)26-11-9-25(10-12-26)14-15-13-19(28)27-8-4-3-7-18(27)24-15/h1-8,13H,9-12,14H2
InChIKeyTUBUHLBRTWSXAQ-UHFFFAOYSA-N
XLogP3.52
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 42945200) is 2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is O=C(c1sc2ccccc2c1Cl)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1.
What is the InChIKey of 2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is TUBUHLBRTWSXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c23-20-16-5-1-2-6-17(16)30-21(20)22(29)26-11-9-25(10-12-26)14-15-13-19(28)27-8-4-3-7-18(27)24-15/h1-8,13H,9-12,14H2.
What are the key properties of 2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 438.94 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42945200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).