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

C21H26N2O6S2 — CID 2943653

IUPACmethyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C21H26N2O6S2/c1-13(23(31(4,26)27)14-9-11-15(28-2)12-10-14)19(24)22-20-18(21(25)29-3)16-7-5-6-8-17(16)30-20/h9-13H,5-8H2,1-4H3,(H,22,24)
InChIKeyNEBKLYYASVIICA-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.22
Rot. Bonds7

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

methyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2943653) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2943653
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC Namemethyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C21H26N2O6S2/c1-13(23(31(4,26)27)14-9-11-15(28-2)12-10-14)19(24)22-20-18(21(25)29-3)16-7-5-6-8-17(16)30-20/h9-13H,5-8H2,1-4H3,(H,22,24)
InChIKeyNEBKLYYASVIICA-UHFFFAOYSA-N
XLogP3.22
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1319513
ethyl 2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 982849
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
methyl 2-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19675873
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137
(2R)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315152
methyl 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100734777
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55686318
methyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1167079
methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 126274130

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2943653) is methyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)sc2c1CCCC2.
What is the InChIKey of methyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NEBKLYYASVIICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-13(23(31(4,26)27)14-9-11-15(28-2)12-10-14)19(24)22-20-18(21(25)29-3)16-7-5-6-8-17(16)30-20/h9-13H,5-8H2,1-4H3,(H,22,24).
What are the key properties of methyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methoxy-N-methylsulfonylanilino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2943653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).