ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate

C26H26N4O8S2 — CID 5142902

IUPACethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2C(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCC)sc(C(N)=O)c1C
InChIInChI=1S/C26H26N4O8S2/c1-5-37-25(35)15-11(3)17(19(27)31)39-23(15)29-21(33)13-9-7-8-10-14(13)22(34)30-24-16(26(36)38-6-2)12(4)18(40-24)20(28)32/h7-10H,5-6H2,1-4H3,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)
InChIKeyPTAXVLKOHRKKRY-UHFFFAOYSA-N
MW586.65 g/mol
LogP3.48
Rot. Bonds10

About ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 5142902) has the molecular formula C26H26N4O8S2 and a molecular weight of 586.65 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID5142902
Molecular FormulaC26H26N4O8S2
Molecular Weight586.65 g/mol
Exact Mass586.12
IUPAC Nameethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2C(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCC)sc(C(N)=O)c1C
InChIInChI=1S/C26H26N4O8S2/c1-5-37-25(35)15-11(3)17(19(27)31)39-23(15)29-21(33)13-9-7-8-10-14(13)22(34)30-24-16(26(36)38-6-2)12(4)18(40-24)20(28)32/h7-10H,5-6H2,1-4H3,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)
InChIKeyPTAXVLKOHRKKRY-UHFFFAOYSA-N
XLogP3.48
TPSA196.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 7521196
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
4-O-ethyl 2-O-methyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23935099
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
ethyl 4-carbamoyl-5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7521227
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 5-carbamoyl-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2118287
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
ethyl 2-[(2-methoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693934
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 3587276

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate (CID 5142902) is ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCC)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is PTAXVLKOHRKKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O8S2/c1-5-37-25(35)15-11(3)17(19(27)31)39-23(15)29-21(33)13-9-7-8-10-14(13)22(34)30-24-16(26(36)38-6-2)12(4)18(40-24)20(28)32/h7-10H,5-6H2,1-4H3,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34).
What are the key properties of ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 586.65 g/mol, XLogP of 3.48, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 5142902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).