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

C23H21NO6S — CID 2390862

IUPACmethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3cc2O)sc2c1CCCC2
InChIInChI=1S/C23H21NO6S/c1-29-23(28)20-15-8-4-5-9-18(15)31-21(20)24-19(26)12-30-22(27)16-10-13-6-2-3-7-14(13)11-17(16)25/h2-3,6-7,10-11,25H,4-5,8-9,12H2,1H3,(H,24,26)
InChIKeyPRGCNUSQCFMDOL-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.07
Rot. Bonds5

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

methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2390862) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2390862
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Namemethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3cc2O)sc2c1CCCC2
InChIInChI=1S/C23H21NO6S/c1-29-23(28)20-15-8-4-5-9-18(15)31-21(20)24-19(26)12-30-22(27)16-10-13-6-2-3-7-14(13)11-17(16)25/h2-3,6-7,10-11,25H,4-5,8-9,12H2,1H3,(H,24,26)
InChIKeyPRGCNUSQCFMDOL-UHFFFAOYSA-N
XLogP4.07
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2390862) is methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3cc2O)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PRGCNUSQCFMDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-29-23(28)20-15-8-4-5-9-18(15)31-21(20)24-19(26)12-30-22(27)16-10-13-6-2-3-7-14(13)11-17(16)25/h2-3,6-7,10-11,25H,4-5,8-9,12H2,1H3,(H,24,26).
What are the key properties of methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2390862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).