dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate

C20H22N2O7S2 — CID 46792312

IUPACdimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1c(NC(C)=O)sc2c1CCCC2
InChIInChI=1S/C20H22N2O7S2/c1-9(23)22-17-14(10-6-4-5-7-12(10)30-17)19(25)29-8-11-13(18(24)27-2)16(21)31-15(11)20(26)28-3/h4-8,21H2,1-3H3,(H,22,23)
InChIKeyIDFSIDQRMIVEFU-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.16
Rot. Bonds6

About dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate

dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate (PubChem CID 46792312) has the molecular formula C20H22N2O7S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate
PubChem CID46792312
Molecular FormulaC20H22N2O7S2
Molecular Weight466.54 g/mol
Exact Mass466.09
IUPAC Namedimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1c(NC(C)=O)sc2c1CCCC2
InChIInChI=1S/C20H22N2O7S2/c1-9(23)22-17-14(10-6-4-5-7-12(10)30-17)19(25)29-8-11-13(18(24)27-2)16(21)31-15(11)20(26)28-3/h4-8,21H2,1-3H3,(H,22,23)
InChIKeyIDFSIDQRMIVEFU-UHFFFAOYSA-N
XLogP3.16
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate with MolForge

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514166
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 61254585
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2367057
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
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
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4654393
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16539862
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate (CID 46792312) is dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1c(NC(C)=O)sc2c1CCCC2.
What is the InChIKey of dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate?
The InChIKey is IDFSIDQRMIVEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S2/c1-9(23)22-17-14(10-6-4-5-7-12(10)30-17)19(25)29-8-11-13(18(24)27-2)16(21)31-15(11)20(26)28-3/h4-8,21H2,1-3H3,(H,22,23).
What are the key properties of dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate?
dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate has a molecular weight of 466.54 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate is sourced from PubChem (CID 46792312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).