[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate

C21H21N3O7S — CID 24523023

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc(OC)c1OCC(N)=O
InChIInChI=1S/C21H21N3O7S/c1-28-14-6-11(7-15(29-2)19(14)30-9-17(23)25)21(27)31-10-18(26)24-20-13(8-22)12-4-3-5-16(12)32-20/h6-7H,3-5,9-10H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyLWQLJSNCMAVQID-UHFFFAOYSA-N
MW459.48 g/mol
LogP1.79
Rot. Bonds9

About [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate (PubChem CID 24523023) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
PubChem CID24523023
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc(OC)c1OCC(N)=O
InChIInChI=1S/C21H21N3O7S/c1-28-14-6-11(7-15(29-2)19(14)30-9-17(23)25)21(27)31-10-18(26)24-20-13(8-22)12-4-3-5-16(12)32-20/h6-7H,3-5,9-10H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyLWQLJSNCMAVQID-UHFFFAOYSA-N
XLogP1.79
TPSA149.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8753667
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903378
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 2078870
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2433713
ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3891408
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783740
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7574893
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526013
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2363966
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8530628
methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538680

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate (CID 24523023) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc(OC)c1OCC(N)=O.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?
The InChIKey is LWQLJSNCMAVQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S/c1-28-14-6-11(7-15(29-2)19(14)30-9-17(23)25)21(27)31-10-18(26)24-20-13(8-22)12-4-3-5-16(12)32-20/h6-7H,3-5,9-10H2,1-2H3,(H2,23,25)(H,24,26).
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate has a molecular weight of 459.48 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate is sourced from PubChem (CID 24523023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).