ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

C28H30N2O8S2 — CID 3656964

IUPACethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)sc(C)c1CC
InChIInChI=1S/C28H30N2O8S2/c1-5-20-17(3)39-26(25(20)28(33)37-6-2)29-24(31)16-38-27(32)21-15-19(11-12-23(21)36-4)40(34,35)30-14-13-18-9-7-8-10-22(18)30/h7-12,15H,5-6,13-14,16H2,1-4H3,(H,29,31)
InChIKeyPRRVLGOALQBDCL-UHFFFAOYSA-N
MW586.69 g/mol
LogP4.35
Rot. Bonds10

About ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 3656964) has the molecular formula C28H30N2O8S2 and a molecular weight of 586.69 g/mol. Its IUPAC name is ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID3656964
Molecular FormulaC28H30N2O8S2
Molecular Weight586.69 g/mol
Exact Mass586.14
IUPAC Nameethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)sc(C)c1CC
InChIInChI=1S/C28H30N2O8S2/c1-5-20-17(3)39-26(25(20)28(33)37-6-2)29-24(31)16-38-27(32)21-15-19(11-12-23(21)36-4)40(34,35)30-14-13-18-9-7-8-10-22(18)30/h7-12,15H,5-6,13-14,16H2,1-4H3,(H,29,31)
InChIKeyPRRVLGOALQBDCL-UHFFFAOYSA-N
XLogP4.35
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2403689
[2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 5106302
[2-(ethylcarbamoylamino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2632427
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 3942504
ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate
CID 55671175
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 16535116
5-(2,3-dihydroindol-1-ylsulfonyl)-N,N-diethyl-2-methoxybenzamide
CID 33237289
ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23793832
(5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 28583082
5-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-2-methoxybenzamide
CID 9224536
(4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 42965543
N-(2-amino-2-oxoethyl)-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9295743

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 3656964) is ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)sc(C)c1CC.
What is the InChIKey of ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is PRRVLGOALQBDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O8S2/c1-5-20-17(3)39-26(25(20)28(33)37-6-2)29-24(31)16-38-27(32)21-15-19(11-12-23(21)36-4)40(34,35)30-14-13-18-9-7-8-10-22(18)30/h7-12,15H,5-6,13-14,16H2,1-4H3,(H,29,31).
What are the key properties of ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 586.69 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 3656964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).