methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H24N2O5S2 — CID 21383231

IUPACmethyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)N(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C20H24N2O5S2/c1-13(22(29(3,25)26)14-9-5-4-6-10-14)18(23)21-19-17(20(24)27-2)15-11-7-8-12-16(15)28-19/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,21,23)
InChIKeyDCTOUZFYCGAURN-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.21
Rot. Bonds6

About methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 21383231) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID21383231
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Namemethyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)N(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C20H24N2O5S2/c1-13(22(29(3,25)26)14-9-5-4-6-10-14)18(23)21-19-17(20(24)27-2)15-11-7-8-12-16(15)28-19/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,21,23)
InChIKeyDCTOUZFYCGAURN-UHFFFAOYSA-N
XLogP3.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 982849
methyl 2-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1319513
methyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2943653
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137
methyl 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1312653
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
methyl 2-[2-(2-propan-2-ylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46764551
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-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 133200400
methyl 2-[(3-methylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565668
methyl 2-[2-(2-methylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931539

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 21383231) is methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)N(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2.
What is the InChIKey of methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DCTOUZFYCGAURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-13(22(29(3,25)26)14-9-5-4-6-10-14)18(23)21-19-17(20(24)27-2)15-11-7-8-12-16(15)28-19/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 21383231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).