methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H22N2O3S2 — CID 92500053

IUPACmethyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)N2CCC[C@H]2c2cccs2)sc2c1CCCC2
InChIInChI=1S/C19H22N2O3S2/c1-24-18(22)16-12-6-2-3-8-14(12)26-17(16)20-19(23)21-10-4-7-13(21)15-9-5-11-25-15/h5,9,11,13H,2-4,6-8,10H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyJTDQYSDSFVYWNB-ZDUSSCGKSA-N
MW390.53 g/mol
LogP4.84
Rot. Bonds3

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

methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92500053) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID92500053
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Namemethyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)N2CCC[C@H]2c2cccs2)sc2c1CCCC2
InChIInChI=1S/C19H22N2O3S2/c1-24-18(22)16-12-6-2-3-8-14(12)26-17(16)20-19(23)21-10-4-7-13(21)15-9-5-11-25-15/h5,9,11,13H,2-4,6-8,10H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyJTDQYSDSFVYWNB-ZDUSSCGKSA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Related Compounds

methyl 2-[[2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 50747182
ethyl 2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9446725
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
methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16830745
methyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645969
methyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9446810
1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122087759
methyl 2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4520260
ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
CID 92500022
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200151
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92500053) is methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)N2CCC[C@H]2c2cccs2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JTDQYSDSFVYWNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-24-18(22)16-12-6-2-3-8-14(12)26-17(16)20-19(23)21-10-4-7-13(21)15-9-5-11-25-15/h5,9,11,13H,2-4,6-8,10H2,1H3,(H,20,23)/t13-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92500053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).