ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate

C26H40N4O5S2 — CID 3981713

IUPACethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
SMILESCCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCC(=O)Nc1sc(CC)c(C)c1C(=O)OCC
InChIInChI=1S/C26H40N4O5S2/c1-7-12-15-27-20-14-13-19(37(33,34)30(9-3)10-4)16-21(20)28-17-23(31)29-25-24(26(32)35-11-5)18(6)22(8-2)36-25/h13-14,16,27-28H,7-12,15,17H2,1-6H3,(H,29,31)
InChIKeyCAFFLWXHUIAJSM-UHFFFAOYSA-N
MW552.76 g/mol
LogP5.09
Rot. Bonds15

About ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate

ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate (PubChem CID 3981713) has the molecular formula C26H40N4O5S2 and a molecular weight of 552.76 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
PubChem CID3981713
Molecular FormulaC26H40N4O5S2
Molecular Weight552.76 g/mol
Exact Mass552.24
IUPAC Nameethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
SMILESCCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCC(=O)Nc1sc(CC)c(C)c1C(=O)OCC
InChIInChI=1S/C26H40N4O5S2/c1-7-12-15-27-20-14-13-19(37(33,34)30(9-3)10-4)16-21(20)28-17-23(31)29-25-24(26(32)35-11-5)18(6)22(8-2)36-25/h13-14,16,27-28H,7-12,15,17H2,1-6H3,(H,29,31)
InChIKeyCAFFLWXHUIAJSM-UHFFFAOYSA-N
XLogP5.09
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]-N-(3-methylphenyl)acetamide
CID 26439552
ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 9105428
2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 24510804
N-[5-(diethylsulfamoyl)-2-(propylamino)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119685367
N-[2-(butylamino)-5-(diethylsulfamoyl)phenyl]thiophene-3-carboxamide
CID 25332874
ethyl 2-[[2-(3-acetylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 9099450
4-[[2-[5-(diethylsulfamoyl)-2-(ethylamino)anilino]acetyl]amino]benzamide
CID 24510878
N-(5-chloro-2-methylphenyl)-2-[5-(diethylsulfamoyl)-2-methylanilino]acetamide
CID 17396256
methyl 3-[[2-[5-(diethylsulfamoyl)-2-methylanilino]acetyl]amino]-4-methylbenzoate
CID 17392379
dimethyl 5-[[4-(diethylsulfamoyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 41085326
ethyl 5-(dimethylcarbamoyl)-2-[[2-(2-ethylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9105212
ethyl 5-acetyl-2-[[2-(4-fluoro-2-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17423456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate (CID 3981713) is ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate is CCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCC(=O)Nc1sc(CC)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The InChIKey is CAFFLWXHUIAJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5S2/c1-7-12-15-27-20-14-13-19(37(33,34)30(9-3)10-4)16-21(20)28-17-23(31)29-25-24(26(32)35-11-5)18(6)22(8-2)36-25/h13-14,16,27-28H,7-12,15,17H2,1-6H3,(H,29,31).
What are the key properties of ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate has a molecular weight of 552.76 g/mol, XLogP of 5.09, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3981713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).