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

C20H24N2O6S2 — CID 55759533

IUPACmethyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)sc2c1CCCC2
InChIInChI=1S/C20H24N2O6S2/c1-12-16(30(25,26)22-9-5-6-10-22)11-14(28-12)18(23)21-19-17(20(24)27-2)13-7-3-4-8-15(13)29-19/h11H,3-10H2,1-2H3,(H,21,23)
InChIKeyJFVWXNCQRPYYCV-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.35
Rot. Bonds5

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

methyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55759533) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55759533
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Namemethyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)sc2c1CCCC2
InChIInChI=1S/C20H24N2O6S2/c1-12-16(30(25,26)22-9-5-6-10-22)11-14(28-12)18(23)21-19-17(20(24)27-2)13-7-3-4-8-15(13)29-19/h11H,3-10H2,1-2H3,(H,21,23)
InChIKeyJFVWXNCQRPYYCV-UHFFFAOYSA-N
XLogP3.35
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55632929
methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55362940
methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55763107
methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 103601770
methyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16934240
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
methyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19680493
methyl 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697762
2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 55334254
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-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132664603
methyl 2-[(2,4,6-trimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 718811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55759533) is methyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JFVWXNCQRPYYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-12-16(30(25,26)22-9-5-6-10-22)11-14(28-12)18(23)21-19-17(20(24)27-2)13-7-3-4-8-15(13)29-19/h11H,3-10H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55759533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).