ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate

C20H25ClN2O3S — CID 18205704

IUPACethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CNC(c2ccc(Cl)cc2)C(C)C)cc1C
InChIInChI=1S/C20H25ClN2O3S/c1-5-26-20(25)19-13(4)10-17(27-19)23-16(24)11-22-18(12(2)3)14-6-8-15(21)9-7-14/h6-10,12,18,22H,5,11H2,1-4H3,(H,23,24)
InChIKeyVZWSLDPVASTINR-UHFFFAOYSA-N
MW408.95 g/mol
LogP4.81
Rot. Bonds8

About ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 18205704) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID18205704
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Nameethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CNC(c2ccc(Cl)cc2)C(C)C)cc1C
InChIInChI=1S/C20H25ClN2O3S/c1-5-26-20(25)19-13(4)10-17(27-19)23-16(24)11-22-18(12(2)3)14-6-8-15(21)9-7-14/h6-10,12,18,22H,5,11H2,1-4H3,(H,23,24)
InChIKeyVZWSLDPVASTINR-UHFFFAOYSA-N
XLogP4.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 2353845
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 5-[(3,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7942302
N-(2-chloro-4,6-dimethylphenyl)-2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetamide
CID 16598723
ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate
CID 43423510
ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
CID 8000608
ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
CID 43403931
ethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 2670401
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16598693

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate (CID 18205704) is ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CNC(c2ccc(Cl)cc2)C(C)C)cc1C.
What is the InChIKey of ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is VZWSLDPVASTINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-5-26-20(25)19-13(4)10-17(27-19)23-16(24)11-22-18(12(2)3)14-6-8-15(21)9-7-14/h6-10,12,18,22H,5,11H2,1-4H3,(H,23,24).
What are the key properties of ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 408.95 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 18205704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).