methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate

C20H22N2O4S — CID 17061330

IUPACmethyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)N2CCCC2)c1C
InChIInChI=1S/C20H22N2O4S/c1-12-7-6-8-14(11-12)17(23)21-18-15(20(25)26-3)13(2)16(27-18)19(24)22-9-4-5-10-22/h6-8,11H,4-5,9-10H2,1-3H3,(H,21,23)
InChIKeyINRUKAJOMYQMLQ-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.64
Rot. Bonds4

About methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate

methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate (PubChem CID 17061330) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
PubChem CID17061330
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namemethyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)N2CCCC2)c1C
InChIInChI=1S/C20H22N2O4S/c1-12-7-6-8-14(11-12)17(23)21-18-15(20(25)26-3)13(2)16(27-18)19(24)22-9-4-5-10-22/h6-8,11H,4-5,9-10H2,1-3H3,(H,21,23)
InChIKeyINRUKAJOMYQMLQ-UHFFFAOYSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131159
methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131028
methyl 4-methyl-5-(piperidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1131623
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3141698
methyl 5-[(3-methoxyphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1130945
methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1130983
N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-methoxybenzamide
CID 1131058
dimethyl 5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1221956
methyl 4-methyl-2-(propanoylamino)-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17063743
methyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17064913
ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2898218
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131035

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate (CID 17061330) is methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)N2CCCC2)c1C.
What is the InChIKey of methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate?
The InChIKey is INRUKAJOMYQMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-12-7-6-8-14(11-12)17(23)21-18-15(20(25)26-3)13(2)16(27-18)19(24)22-9-4-5-10-22/h6-8,11H,4-5,9-10H2,1-3H3,(H,21,23).
What are the key properties of methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate?
methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate is sourced from PubChem (CID 17061330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).