ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate

C20H23N3O6S2 — CID 43053593

IUPACethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C20H23N3O6S2/c1-3-14-11-16(20(26)29-4-2)19(30-14)22-18(25)13-6-5-7-15(10-13)31(27,28)23-9-8-21-17(24)12-23/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyYTAWQXVZIWTUNK-UHFFFAOYSA-N
MW465.55 g/mol
LogP1.86
Rot. Bonds7

About ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate (PubChem CID 43053593) has the molecular formula C20H23N3O6S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
PubChem CID43053593
Molecular FormulaC20H23N3O6S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC Nameethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C20H23N3O6S2/c1-3-14-11-16(20(26)29-4-2)19(30-14)22-18(25)13-6-5-7-15(10-13)31(27,28)23-9-8-21-17(24)12-23/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyYTAWQXVZIWTUNK-UHFFFAOYSA-N
XLogP1.86
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-cyclopropyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 55556647
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 5-ethyl-2-[[3-(methoxymethyl)benzoyl]amino]thiophene-3-carboxylate
CID 33146285
N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46604362
ethyl 2-[(3-ethoxybenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 874629
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
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983
N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 32833995
N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate (CID 43053593) is ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
The InChIKey is YTAWQXVZIWTUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S2/c1-3-14-11-16(20(26)29-4-2)19(30-14)22-18(25)13-6-5-7-15(10-13)31(27,28)23-9-8-21-17(24)12-23/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 43053593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).