ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C23H22ClNO5S2 — CID 2114113

IUPACethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CSc2cccc3cccc(Cl)c23)sc(C)c1C
InChIInChI=1S/C23H22ClNO5S2/c1-4-29-23(28)20-13(2)14(3)32-22(20)25-18(26)11-30-19(27)12-31-17-10-6-8-15-7-5-9-16(24)21(15)17/h5-10H,4,11-12H2,1-3H3,(H,25,26)
InChIKeyJRUPICKTBDXYIH-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.62
Rot. Bonds8

About ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2114113) has the molecular formula C23H22ClNO5S2 and a molecular weight of 492.02 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2114113
Molecular FormulaC23H22ClNO5S2
Molecular Weight492.02 g/mol
Exact Mass491.06
IUPAC Nameethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CSc2cccc3cccc(Cl)c23)sc(C)c1C
InChIInChI=1S/C23H22ClNO5S2/c1-4-29-23(28)20-13(2)14(3)32-22(20)25-18(26)11-30-19(27)12-31-17-10-6-8-15-7-5-9-16(24)21(15)17/h5-10H,4,11-12H2,1-3H3,(H,25,26)
InChIKeyJRUPICKTBDXYIH-UHFFFAOYSA-N
XLogP5.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7676168
ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 8529629
ethyl 4,5-dimethyl-2-[[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 4242634
ethyl 2-[[2-[(2R)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7821473
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 35563802
ethyl 4,5-dimethyl-2-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8910414
ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 74267714
ethyl 4,5-dimethyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628942
[2-(2-chloroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2339854
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 27541612
ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 1019649
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 35563806

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2114113) is ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CSc2cccc3cccc(Cl)c23)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is JRUPICKTBDXYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5S2/c1-4-29-23(28)20-13(2)14(3)32-22(20)25-18(26)11-30-19(27)12-31-17-10-6-8-15-7-5-9-16(24)21(15)17/h5-10H,4,11-12H2,1-3H3,(H,25,26).
What are the key properties of ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 492.02 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2114113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).