ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

C25H28N2O5S2 — CID 4842993

IUPACethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)COC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C25H28N2O5S2/c1-4-31-25(30)22-15(2)16(3)27(13-18-9-7-11-33-18)23(22)26-21(28)14-32-24(29)20-12-17-8-5-6-10-19(17)34-20/h7,9,11-12H,4-6,8,10,13-14H2,1-3H3,(H,26,28)
InChIKeyZJLIQWNSDGEMQX-UHFFFAOYSA-N
MW500.64 g/mol
LogP5.13
Rot. Bonds8

About ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (PubChem CID 4842993) has the molecular formula C25H28N2O5S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
PubChem CID4842993
Molecular FormulaC25H28N2O5S2
Molecular Weight500.64 g/mol
Exact Mass500.14
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)COC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C25H28N2O5S2/c1-4-31-25(30)22-15(2)16(3)27(13-18-9-7-11-33-18)23(22)26-21(28)14-32-24(29)20-12-17-8-5-6-10-19(17)34-20/h7,9,11-12H,4-6,8,10,13-14H2,1-3H3,(H,26,28)
InChIKeyZJLIQWNSDGEMQX-UHFFFAOYSA-N
XLogP5.13
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3670903
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238838
ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 29464796
ethyl 2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3986975
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238966
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-(2-ethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4804290
diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938
[2-(3,4-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352086
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4004690
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615890
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352124

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (CID 4842993) is ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)COC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is ZJLIQWNSDGEMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S2/c1-4-31-25(30)22-15(2)16(3)27(13-18-9-7-11-33-18)23(22)26-21(28)14-32-24(29)20-12-17-8-5-6-10-19(17)34-20/h7,9,11-12H,4-6,8,10,13-14H2,1-3H3,(H,26,28).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 500.64 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 4842993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).