4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C22H22N2O3S — CID 18191731

IUPAC4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=C(c1cccs1)N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1
InChIInChI=1S/C22H22N2O3S/c25-21-13-17(18-11-15-3-1-4-16(15)12-19(18)27-21)14-23-6-8-24(9-7-23)22(26)20-5-2-10-28-20/h2,5,10-13H,1,3-4,6-9,14H2
InChIKeyDLRCDLZETVIHTG-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.30
Rot. Bonds3

About 4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 18191731) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID18191731
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=C(c1cccs1)N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1
InChIInChI=1S/C22H22N2O3S/c25-21-13-17(18-11-15-3-1-4-16(15)12-19(18)27-21)14-23-6-8-24(9-7-23)22(26)20-5-2-10-28-20/h2,5,10-13H,1,3-4,6-9,14H2
InChIKeyDLRCDLZETVIHTG-UHFFFAOYSA-N
XLogP3.30
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.30
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

7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one
CID 17399460
4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55477960
4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55498959
4-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342629
methyl 1-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperidine-4-carboxylate
CID 2540473
4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111114080
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111543735
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022751
4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 3700815
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
CID 2926890
oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366168

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 18191731) is 4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is O=C(c1cccs1)N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1.
What is the InChIKey of 4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is DLRCDLZETVIHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c25-21-13-17(18-11-15-3-1-4-16(15)12-19(18)27-21)14-23-6-8-24(9-7-23)22(26)20-5-2-10-28-20/h2,5,10-13H,1,3-4,6-9,14H2.
What are the key properties of 4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 394.50 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 18191731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).