diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C30H32N2O10S2 — CID 5050766

IUPACdiethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C(=O)Nc3sc(C(=O)OCC)c(C)c3C(=O)OCC)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C30H32N2O10S2/c1-7-39-27(35)19-15(5)21(29(37)41-9-3)43-25(19)31-23(33)17-11-13-18(14-12-17)24(34)32-26-20(28(36)40-8-2)16(6)22(44-26)30(38)42-10-4/h11-14H,7-10H2,1-6H3,(H,31,33)(H,32,34)
InChIKeyPWABGEZNVFTLCH-UHFFFAOYSA-N
MW644.72 g/mol
LogP5.64
Rot. Bonds12

About diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 5050766) has the molecular formula C30H32N2O10S2 and a molecular weight of 644.72 g/mol. Its IUPAC name is diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID5050766
Molecular FormulaC30H32N2O10S2
Molecular Weight644.72 g/mol
Exact Mass644.15
IUPAC Namediethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C(=O)Nc3sc(C(=O)OCC)c(C)c3C(=O)OCC)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C30H32N2O10S2/c1-7-39-27(35)19-15(5)21(29(37)41-9-3)43-25(19)31-23(33)17-11-13-18(14-12-17)24(34)32-26-20(28(36)40-8-2)16(6)22(44-26)30(38)42-10-4/h11-14H,7-10H2,1-6H3,(H,31,33)(H,32,34)
InChIKeyPWABGEZNVFTLCH-UHFFFAOYSA-N
XLogP5.64
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23829170
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19170779
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate
CID 7521374
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
ethyl 2-[(4-chlorobenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5244334
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 5050766) is diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(C(=O)Nc3sc(C(=O)OCC)c(C)c3C(=O)OCC)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is PWABGEZNVFTLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O10S2/c1-7-39-27(35)19-15(5)21(29(37)41-9-3)43-25(19)31-23(33)17-11-13-18(14-12-17)24(34)32-26-20(28(36)40-8-2)16(6)22(44-26)30(38)42-10-4/h11-14H,7-10H2,1-6H3,(H,31,33)(H,32,34).
What are the key properties of diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 644.72 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 5050766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).