ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate

C21H24N2O6S — CID 41099798

IUPACethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cc2ccc(C)cc2C)c(C(=O)NC(=O)OC)c1C
InChIInChI=1S/C21H24N2O6S/c1-6-29-20(26)17-13(4)16(18(25)23-21(27)28-5)19(30-17)22-15(24)10-14-8-7-11(2)9-12(14)3/h7-9H,6,10H2,1-5H3,(H,22,24)(H,23,25,27)
InChIKeyLMTHNFUNRMMACN-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.53
Rot. Bonds6

About ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate

ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate (PubChem CID 41099798) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
PubChem CID41099798
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Nameethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cc2ccc(C)cc2C)c(C(=O)NC(=O)OC)c1C
InChIInChI=1S/C21H24N2O6S/c1-6-29-20(26)17-13(4)16(18(25)23-21(27)28-5)19(30-17)22-15(24)10-14-8-7-11(2)9-12(14)3/h7-9H,6,10H2,1-5H3,(H,22,24)(H,23,25,27)
InChIKeyLMTHNFUNRMMACN-UHFFFAOYSA-N
XLogP3.53
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

dimethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 44918850
ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate
CID 7521366
methyl N-[2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7597056
ethyl 4-(ethoxycarbonylcarbamoyl)-5-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 41099914
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate
CID 7521374
ethyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]thiophene-3-carboxylate
CID 7597005
diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2200319
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 28694064
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-(pentanoylamino)thiophene-2-carboxylate
CID 7521382
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 41028477
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate (CID 41099798) is ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)Cc2ccc(C)cc2C)c(C(=O)NC(=O)OC)c1C.
What is the InChIKey of ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate?
The InChIKey is LMTHNFUNRMMACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-6-29-20(26)17-13(4)16(18(25)23-21(27)28-5)19(30-17)22-15(24)10-14-8-7-11(2)9-12(14)3/h7-9H,6,10H2,1-5H3,(H,22,24)(H,23,25,27).
What are the key properties of ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 41099798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).