methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H26N2O3S — CID 50747182

IUPACmethyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)N2CCCC2c2cccc(C)c2)sc2c1CCCC2
InChIInChI=1S/C22H26N2O3S/c1-14-7-5-8-15(13-14)17-10-6-12-24(17)22(26)23-20-19(21(25)27-2)16-9-3-4-11-18(16)28-20/h5,7-8,13,17H,3-4,6,9-12H2,1-2H3,(H,23,26)
InChIKeyFWWJWTULNGKYDF-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.09
Rot. Bonds3

About methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 50747182) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID50747182
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Namemethyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)N2CCCC2c2cccc(C)c2)sc2c1CCCC2
InChIInChI=1S/C22H26N2O3S/c1-14-7-5-8-15(13-14)17-10-6-12-24(17)22(26)23-20-19(21(25)27-2)16-9-3-4-11-18(16)28-20/h5,7-8,13,17H,3-4,6,9-12H2,1-2H3,(H,23,26)
InChIKeyFWWJWTULNGKYDF-UHFFFAOYSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92500053
methyl 2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92894385
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165
methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16651013
(2S)-N-(2-methoxyphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 94080897
methyl 5-[[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 94647532
1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122087759
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939
methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508602
methyl 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19655112
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 50747182) is methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)N2CCCC2c2cccc(C)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FWWJWTULNGKYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-14-7-5-8-15(13-14)17-10-6-12-24(17)22(26)23-20-19(21(25)27-2)16-9-3-4-11-18(16)28-20/h5,7-8,13,17H,3-4,6,9-12H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 398.53 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 50747182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).