ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate

C20H26N3O3S+ — CID 7328950

IUPACethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H25N3O3S/c1-3-22-9-11-23(12-10-22)17-8-7-15(20(25)26-4-2)14-16(17)21-19(24)18-6-5-13-27-18/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,24)/p+1
InChIKeyBUOYJHPFYKGSCV-UHFFFAOYSA-O
MW388.51 g/mol
LogP1.90
Rot. Bonds6

About ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate

ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate (PubChem CID 7328950) has the molecular formula C20H26N3O3S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate
PubChem CID7328950
Molecular FormulaC20H26N3O3S+
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Nameethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H25N3O3S/c1-3-22-9-11-23(12-10-22)17-8-7-15(20(25)26-4-2)14-16(17)21-19(24)18-6-5-13-27-18/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,24)/p+1
InChIKeyBUOYJHPFYKGSCV-UHFFFAOYSA-O
XLogP1.90
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate with MolForge

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Related Compounds

methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate
CID 7341186
methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7328907
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate
CID 7328895
methyl 3-[(3,5-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7328875
4-(4-propylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoic acid
CID 46285334
methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7346082
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771
2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid
CID 2811007
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23881237
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid
CID 20930227
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethylbenzamide
CID 7535503
N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 953308

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate (CID 7328950) is ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate is CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cccs2)c1.
What is the InChIKey of ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is BUOYJHPFYKGSCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O3S/c1-3-22-9-11-23(12-10-22)17-8-7-15(20(25)26-4-2)14-16(17)21-19(24)18-6-5-13-27-18/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,24)/p+1.
What are the key properties of ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate?
ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 388.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 7328950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).