ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C22H22N4O7S — CID 25102684

IUPACethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc(C(=O)NC)c1C
InChIInChI=1S/C22H22N4O7S/c1-4-32-22(31)17-12(2)18(19(29)24-3)34-20(17)26-16(28)11-33-21(30)13-5-7-14(8-6-13)25-15(27)9-10-23/h5-8H,4,9,11H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyBOEDMJQTMFYUNI-UHFFFAOYSA-N
MW486.51 g/mol
LogP2.24
Rot. Bonds9

About ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 25102684) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID25102684
Molecular FormulaC22H22N4O7S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC Nameethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc(C(=O)NC)c1C
InChIInChI=1S/C22H22N4O7S/c1-4-32-22(31)17-12(2)18(19(29)24-3)34-20(17)26-16(28)11-33-21(30)13-5-7-14(8-6-13)25-15(27)9-10-23/h5-8H,4,9,11H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyBOEDMJQTMFYUNI-UHFFFAOYSA-N
XLogP2.24
TPSA163.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 25102684) is ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is BOEDMJQTMFYUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7S/c1-4-32-22(31)17-12(2)18(19(29)24-3)34-20(17)26-16(28)11-33-21(30)13-5-7-14(8-6-13)25-15(27)9-10-23/h5-8H,4,9,11H2,1-3H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 486.51 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 25102684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).