[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

C22H20N2O7S2 — CID 55466489

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2occc2CS(=O)(=O)c2ccccc2)sc2c1CCC2
InChIInChI=1S/C22H20N2O7S2/c23-20(26)18-15-7-4-8-16(15)32-21(18)24-17(25)11-31-22(27)19-13(9-10-30-19)12-33(28,29)14-5-2-1-3-6-14/h1-3,5-6,9-10H,4,7-8,11-12H2,(H2,23,26)(H,24,25)
InChIKeyNIKFIKVLOOJCRK-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.70
Rot. Bonds8

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55466489) has the molecular formula C22H20N2O7S2 and a molecular weight of 488.54 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55466489
Molecular FormulaC22H20N2O7S2
Molecular Weight488.54 g/mol
Exact Mass488.07
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2occc2CS(=O)(=O)c2ccccc2)sc2c1CCC2
InChIInChI=1S/C22H20N2O7S2/c23-20(26)18-15-7-4-8-16(15)32-21(18)24-17(25)11-31-22(27)19-13(9-10-30-19)12-33(28,29)14-5-2-1-3-6-14/h1-3,5-6,9-10H,4,7-8,11-12H2,(H2,23,26)(H,24,25)
InChIKeyNIKFIKVLOOJCRK-UHFFFAOYSA-N
XLogP2.70
TPSA145.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 4555560
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 4560219
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 2411733
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239264
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775686
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627188
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3898620
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524858
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 5109707
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789956
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 2115735

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55466489) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is NC(=O)c1c(NC(=O)COC(=O)c2occc2CS(=O)(=O)c2ccccc2)sc2c1CCC2.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is NIKFIKVLOOJCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S2/c23-20(26)18-15-7-4-8-16(15)32-21(18)24-17(25)11-31-22(27)19-13(9-10-30-19)12-33(28,29)14-5-2-1-3-6-14/h1-3,5-6,9-10H,4,7-8,11-12H2,(H2,23,26)(H,24,25).
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55466489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).