3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one

C21H24N2O4S — CID 87000693

IUPAC3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(C(=O)c3cccs3)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H24N2O4S/c1-13-17-14(24)11-21(2,3)12-15(17)27-18(13)20(26)23-8-6-22(7-9-23)19(25)16-5-4-10-28-16/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyJTLJPFKEOSQYBT-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.40
Rot. Bonds2

About 3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one

3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one (PubChem CID 87000693) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
PubChem CID87000693
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(C(=O)c3cccs3)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H24N2O4S/c1-13-17-14(24)11-21(2,3)12-15(17)27-18(13)20(26)23-8-6-22(7-9-23)19(25)16-5-4-10-28-16/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyJTLJPFKEOSQYBT-UHFFFAOYSA-N
XLogP3.40
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one with MolForge

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Related Compounds

2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 4870406
3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 56521144
3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 55771774
2-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 55776017
[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 6228930
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 86946873
azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
CID 18835267
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
[4-(3-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 63141844
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835603
(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one (CID 87000693) is 3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one is Cc1c(C(=O)N2CCN(C(=O)c3cccs3)CC2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is JTLJPFKEOSQYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-13-17-14(24)11-21(2,3)12-15(17)27-18(13)20(26)23-8-6-22(7-9-23)19(25)16-5-4-10-28-16/h4-5,10H,6-9,11-12H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one?
3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 400.50 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 87000693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).