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

C19H22N2O5S3 — CID 16830745

IUPACmethyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCC2
InChIInChI=1S/C19H22N2O5S3/c1-26-19(23)16-12-6-2-3-8-14(12)28-18(16)20-17(22)13-7-4-10-21(13)29(24,25)15-9-5-11-27-15/h5,9,11,13H,2-4,6-8,10H2,1H3,(H,20,22)
InChIKeyVWCDSIQIRDBDMB-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.27
Rot. Bonds5

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

methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 16830745) has the molecular formula C19H22N2O5S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID16830745
Molecular FormulaC19H22N2O5S3
Molecular Weight454.60 g/mol
Exact Mass454.07
IUPAC Namemethyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCC2
InChIInChI=1S/C19H22N2O5S3/c1-26-19(23)16-12-6-2-3-8-14(12)28-18(16)20-17(22)13-7-4-10-21(13)29(24,25)15-9-5-11-27-15/h5,9,11,13H,2-4,6-8,10H2,1H3,(H,20,22)
InChIKeyVWCDSIQIRDBDMB-UHFFFAOYSA-N
XLogP3.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826353
methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 16924084
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826355
methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 16830540
methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 41100044
ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16827629
methyl 2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92500053
(2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 41398081
(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 41166645
ethyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18846728
(2R)-N-(4-chlorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614814
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108802658

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 16830745) is methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VWCDSIQIRDBDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S3/c1-26-19(23)16-12-6-2-3-8-14(12)28-18(16)20-17(22)13-7-4-10-21(13)29(24,25)15-9-5-11-27-15/h5,9,11,13H,2-4,6-8,10H2,1H3,(H,20,22).
What are the key properties of methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 454.60 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 16830745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).