ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate

C20H25N3O4S — CID 2684463

IUPACethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN[C@H](C)c2ccccc2)sc(C(=O)NC)c1C
InChIInChI=1S/C20H25N3O4S/c1-5-27-20(26)16-12(2)17(18(25)21-4)28-19(16)23-15(24)11-22-13(3)14-9-7-6-8-10-14/h6-10,13,22H,5,11H2,1-4H3,(H,21,25)(H,23,24)/t13-/m1/s1
InChIKeyVZYWNPPIXIFNOB-CYBMUJFWSA-N
MW403.50 g/mol
LogP2.88
Rot. Bonds8

About ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2684463) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
PubChem CID2684463
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN[C@H](C)c2ccccc2)sc(C(=O)NC)c1C
InChIInChI=1S/C20H25N3O4S/c1-5-27-20(26)16-12(2)17(18(25)21-4)28-19(16)23-15(24)11-22-13(3)14-9-7-6-8-10-14/h6-10,13,22H,5,11H2,1-4H3,(H,21,25)(H,23,24)/t13-/m1/s1
InChIKeyVZYWNPPIXIFNOB-CYBMUJFWSA-N
XLogP2.88
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684431
ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061595
ethyl 2-benzamido-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061853
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17062596
ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 41044772
ethyl 2-[[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55639096
ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 42070530
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
ethyl 4-methyl-2-[(2-phenoxyacetyl)amino]-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061992
diethyl 5-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 8919026
ethyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061616

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate (CID 2684463) is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN[C@H](C)c2ccccc2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is VZYWNPPIXIFNOB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-5-27-20(26)16-12(2)17(18(25)21-4)28-19(16)23-15(24)11-22-13(3)14-9-7-6-8-10-14/h6-10,13,22H,5,11H2,1-4H3,(H,21,25)(H,23,24)/t13-/m1/s1.
What are the key properties of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2684463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).