diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate

C24H31NO6S — CID 19170779

IUPACdiethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCCCOc1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1
InChIInChI=1S/C24H31NO6S/c1-5-8-9-10-15-31-18-13-11-17(12-14-18)21(26)25-22-19(23(27)29-6-2)16(4)20(32-22)24(28)30-7-3/h11-14H,5-10,15H2,1-4H3,(H,25,26)
InChIKeyBPKGMKTWUQBDGL-UHFFFAOYSA-N
MW461.58 g/mol
LogP5.62
Rot. Bonds12

About diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19170779) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19170779
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Namediethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCCCOc1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1
InChIInChI=1S/C24H31NO6S/c1-5-8-9-10-15-31-18-13-11-17(12-14-18)21(26)25-22-19(23(27)29-6-2)16(4)20(32-22)24(28)30-7-3/h11-14H,5-10,15H2,1-4H3,(H,25,26)
InChIKeyBPKGMKTWUQBDGL-UHFFFAOYSA-N
XLogP5.62
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23829170
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate
CID 7521216
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
4-ethyl-2-[(4-hexoxybenzoyl)amino]-5-methylthiophene-3-carboxamide
CID 17168892
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
dipropan-2-yl 5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5166720
diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19172792
ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064991
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
diethyl 5-[[2-[[5-[[(4-butoxybenzoyl)amino]methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3583572

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 19170779) is diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCCCCCOc1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1.
What is the InChIKey of diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is BPKGMKTWUQBDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-5-8-9-10-15-31-18-13-11-17(12-14-18)21(26)25-22-19(23(27)29-6-2)16(4)20(32-22)24(28)30-7-3/h11-14H,5-10,15H2,1-4H3,(H,25,26).
What are the key properties of diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 461.58 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19170779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).