[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

C24H22N2O6S2 — CID 41228103

IUPAC[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C24H22N2O6S2/c27-22(25-10-12-26(13-11-25)34(29,30)18-6-2-1-3-7-18)16-32-24(28)21-14-17-15-31-20-9-5-4-8-19(20)23(17)33-21/h1-9,14H,10-13,15-16H2
InChIKeyNVJDJTKJBMAENG-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.00
Rot. Bonds5

About [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 41228103) has the molecular formula C24H22N2O6S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID41228103
Molecular FormulaC24H22N2O6S2
Molecular Weight498.58 g/mol
Exact Mass498.09
IUPAC Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C24H22N2O6S2/c27-22(25-10-12-26(13-11-25)34(29,30)18-6-2-1-3-7-18)16-32-24(28)21-14-17-15-31-20-9-5-4-8-19(20)23(17)33-21/h1-9,14H,10-13,15-16H2
InChIKeyNVJDJTKJBMAENG-UHFFFAOYSA-N
XLogP3.00
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate with MolForge

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Related Compounds

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253191
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104061
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3292560
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621393
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621400
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 2640416
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 27265870
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2629610
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253201
[2-(4-fluoroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253215
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2640481

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 41228103) is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc2c(s1)-c1ccccc1OC2.
What is the InChIKey of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is NVJDJTKJBMAENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S2/c27-22(25-10-12-26(13-11-25)34(29,30)18-6-2-1-3-7-18)16-32-24(28)21-14-17-15-31-20-9-5-4-8-19(20)23(17)33-21/h1-9,14H,10-13,15-16H2.
What are the key properties of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 41228103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).