[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C13H11N3O3S — CID 4003315

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C13H11N3O3S/c1-16-5-2-3-10(16)13(18)19-8-11(17)15-12-9(7-14)4-6-20-12/h2-6H,8H2,1H3,(H,15,17)
InChIKeyOYXLNYBHYGONCV-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.75
Rot. Bonds4

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 4003315) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID4003315
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C13H11N3O3S/c1-16-5-2-3-10(16)13(18)19-8-11(17)15-12-9(7-14)4-6-20-12/h2-6H,8H2,1H3,(H,15,17)
InChIKeyOYXLNYBHYGONCV-UHFFFAOYSA-N
XLogP1.75
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-Ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776315
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2629306
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776268
Ethyl 4-cyano-3-methyl-5-(pyridine-2-carbonylamino)thiophene-2-carboxylate
CID 19224282
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 32496947
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8382090
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886775
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886780
[1-[(3-Cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 18091045
7-Propoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one
CID 10777739
7-Ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one
CID 10800440
Methyl 1-methyl-4-[(4-methylthiophene-2-carbonyl)amino]pyrrole-2-carboxylate
CID 59682152

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 4003315) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)Nc1sccc1C#N.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is OYXLNYBHYGONCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-16-5-2-3-10(16)13(18)19-8-11(17)15-12-9(7-14)4-6-20-12/h2-6H,8H2,1H3,(H,15,17).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 289.32 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4003315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).