[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

C20H25N3O4S — CID 9380793

IUPAC[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCOCCCn1c(C)c(C)c(C#N)c1NC(=O)COC(=O)c1cc(C)sc1C
InChIInChI=1S/C20H25N3O4S/c1-12-9-16(15(4)28-12)20(25)27-11-18(24)22-19-17(10-21)13(2)14(3)23(19)7-6-8-26-5/h9H,6-8,11H2,1-5H3,(H,22,24)
InChIKeyUXZCGTJLZUVNOE-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.49
Rot. Bonds8

About [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 9380793) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID9380793
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCOCCCn1c(C)c(C)c(C#N)c1NC(=O)COC(=O)c1cc(C)sc1C
InChIInChI=1S/C20H25N3O4S/c1-12-9-16(15(4)28-12)20(25)27-11-18(24)22-19-17(10-21)13(2)14(3)23(19)7-6-8-26-5/h9H,6-8,11H2,1-5H3,(H,22,24)
InChIKeyUXZCGTJLZUVNOE-UHFFFAOYSA-N
XLogP3.49
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (CID 9380793) is [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is COCCCn1c(C)c(C)c(C#N)c1NC(=O)COC(=O)c1cc(C)sc1C.
What is the InChIKey of [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is UXZCGTJLZUVNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-12-9-16(15(4)28-12)20(25)27-11-18(24)22-19-17(10-21)13(2)14(3)23(19)7-6-8-26-5/h9H,6-8,11H2,1-5H3,(H,22,24).
What are the key properties of [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 9380793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).