ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate

C21H23N3O6S2 — CID 55556647

IUPACethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C21H23N3O6S2/c1-2-30-21(27)18-16(13-6-7-13)12-31-20(18)23-19(26)14-4-3-5-15(10-14)32(28,29)24-9-8-22-17(25)11-24/h3-5,10,12-13H,2,6-9,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyIUFYHRGAKADLQX-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.17
Rot. Bonds7

About ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate (PubChem CID 55556647) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
PubChem CID55556647
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Nameethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C21H23N3O6S2/c1-2-30-21(27)18-16(13-6-7-13)12-31-20(18)23-19(26)14-4-3-5-15(10-14)32(28,29)24-9-8-22-17(25)11-24/h3-5,10,12-13H,2,6-9,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyIUFYHRGAKADLQX-UHFFFAOYSA-N
XLogP2.17
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 43053593
ethyl 4-cyclopropyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 51535452
ethyl 4-cyclopropyl-2-[[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 2605744
methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697981
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119588607
ethyl 4-cyclopropyl-2-[(2,6-difluorobenzoyl)amino]thiophene-3-carboxylate
CID 78780003
methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate
CID 42946802
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
N-(3-methyl-2-pyridinyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332424
ethyl 4-cyclopropyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 55413880
ethyl 4-cyclopropyl-2-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 55630530

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate (CID 55556647) is ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
The InChIKey is IUFYHRGAKADLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-2-30-21(27)18-16(13-6-7-13)12-31-20(18)23-19(26)14-4-3-5-15(10-14)32(28,29)24-9-8-22-17(25)11-24/h3-5,10,12-13H,2,6-9,11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55556647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).