methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate

C17H20N2O4S — CID 4551760

IUPACmethyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate
SMILESCCN(CC)C(=O)C(=O)c1ccn(-c2c(C)csc2C(=O)OC)c1
InChIInChI=1S/C17H20N2O4S/c1-5-18(6-2)16(21)14(20)12-7-8-19(9-12)13-11(3)10-24-15(13)17(22)23-4/h7-10H,5-6H2,1-4H3
InChIKeyXPUCXAUCNNBYIN-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.68
Rot. Bonds6

About methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate

methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate (PubChem CID 4551760) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate
PubChem CID4551760
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Namemethyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate
SMILESCCN(CC)C(=O)C(=O)c1ccn(-c2c(C)csc2C(=O)OC)c1
InChIInChI=1S/C17H20N2O4S/c1-5-18(6-2)16(21)14(20)12-7-8-19(9-12)13-11(3)10-24-15(13)17(22)23-4/h7-10H,5-6H2,1-4H3
InChIKeyXPUCXAUCNNBYIN-UHFFFAOYSA-N
XLogP2.68
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate (CID 4551760) is methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate is CCN(CC)C(=O)C(=O)c1ccn(-c2c(C)csc2C(=O)OC)c1.
What is the InChIKey of methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate?
The InChIKey is XPUCXAUCNNBYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-5-18(6-2)16(21)14(20)12-7-8-19(9-12)13-11(3)10-24-15(13)17(22)23-4/h7-10H,5-6H2,1-4H3.
What are the key properties of methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate?
methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 4551760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).