7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one

C20H20N2O3S — CID 17399460

IUPAC7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCN(C(=O)c4cccs4)CC3)cc(=O)oc2c1
InChIInChI=1S/C20H20N2O3S/c1-14-4-5-16-15(12-19(23)25-17(16)11-14)13-21-6-8-22(9-7-21)20(24)18-3-2-10-26-18/h2-5,10-12H,6-9,13H2,1H3
InChIKeyCEAROLLSAOIERB-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.12
Rot. Bonds3

About 7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one

7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 17399460) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID17399460
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCN(C(=O)c4cccs4)CC3)cc(=O)oc2c1
InChIInChI=1S/C20H20N2O3S/c1-14-4-5-16-15(12-19(23)25-17(16)11-14)13-21-6-8-22(9-7-21)20(24)18-3-2-10-26-18/h2-5,10-12H,6-9,13H2,1H3
InChIKeyCEAROLLSAOIERB-UHFFFAOYSA-N
XLogP3.12
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 18191731
7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one
CID 23608188
7-methyl-4-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 34725525
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 46367791
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 17251263
7-methyl-4-[[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]methyl]chromen-2-one
CID 17250966
7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 18086300
7-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]chromen-2-one
CID 23606550
4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one
CID 30668836
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 56819755
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8710296

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one (CID 17399460) is 7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one is Cc1ccc2c(CN3CCN(C(=O)c4cccs4)CC3)cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is CEAROLLSAOIERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14-4-5-16-15(12-19(23)25-17(16)11-14)13-21-6-8-22(9-7-21)20(24)18-3-2-10-26-18/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of 7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one?
7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 368.46 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 17399460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).