4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C17H17N3O5S — CID 3355222

IUPAC4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2sccc2C#N)c1C
InChIInChI=1S/C17H17N3O5S/c1-4-24-17(23)14-9(2)13(10(3)19-14)16(22)25-8-12(21)20-15-11(7-18)5-6-26-15/h5-6,19H,4,8H2,1-3H3,(H,20,21)
InChIKeyDOWLOIUJZGEWTR-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.54
Rot. Bonds6

About 4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 3355222) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID3355222
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2sccc2C#N)c1C
InChIInChI=1S/C17H17N3O5S/c1-4-24-17(23)14-9(2)13(10(3)19-14)16(22)25-8-12(21)20-15-11(7-18)5-6-26-15/h5-6,19H,4,8H2,1-3H3,(H,20,21)
InChIKeyDOWLOIUJZGEWTR-UHFFFAOYSA-N
XLogP2.54
TPSA121.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508578
2-O-ethyl 4-O-[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198820
4-O-[2-(2,6-diethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198728
4-O-[2-(4-chloroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278748
2-O-ethyl 4-O-[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601285
[2-(2-cyanoanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597698
2-O-ethyl 4-O-[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198768
2-O-ethyl 4-O-[2-(3-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278728
4-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278743
4-O-ethyl 2-O-[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483229
2-O-ethyl 4-O-[2-(naphthalen-1-ylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198711
2-O-[2-(4-butylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278544

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 3355222) is 4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2sccc2C#N)c1C.
What is the InChIKey of 4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is DOWLOIUJZGEWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-4-24-17(23)14-9(2)13(10(3)19-14)16(22)25-8-12(21)20-15-11(7-18)5-6-26-15/h5-6,19H,4,8H2,1-3H3,(H,20,21).
What are the key properties of 4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 375.41 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 3355222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).