methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C22H19NO6S — CID 2370510

IUPACmethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3cc2O)sc2c1CCC2
InChIInChI=1S/C22H19NO6S/c1-28-22(27)19-14-7-4-8-17(14)30-20(19)23-18(25)11-29-21(26)15-9-12-5-2-3-6-13(12)10-16(15)24/h2-3,5-6,9-10,24H,4,7-8,11H2,1H3,(H,23,25)
InChIKeyUXCBEWKNINKKRG-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.68
Rot. Bonds5

About methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2370510) has the molecular formula C22H19NO6S and a molecular weight of 425.46 g/mol. Its IUPAC name is methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2370510
Molecular FormulaC22H19NO6S
Molecular Weight425.46 g/mol
Exact Mass425.09
IUPAC Namemethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3cc2O)sc2c1CCC2
InChIInChI=1S/C22H19NO6S/c1-28-22(27)19-14-7-4-8-17(14)30-20(19)23-18(25)11-29-21(26)15-9-12-5-2-3-6-13(12)10-16(15)24/h2-3,5-6,9-10,24H,4,7-8,11H2,1H3,(H,23,25)
InChIKeyUXCBEWKNINKKRG-UHFFFAOYSA-N
XLogP3.68
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 2-(5,7-dimethyl-4-oxo-4H-chromene-2-amido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 16013407
methyl 2-{[(3,4-dimethylphenoxy)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978659
methyl 2-{[(6,8-dimethyl-4-oxo-4H-chromen-2-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1954455
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2462585
ethyl 2-{[(6-methyl-4-oxo-4H-chromen-2-yl)carbonyl]amino}-4-(4-methylphenyl)thiophene-3-carboxylate
CID 16013464
2-[[2-[(2-hydroxyphenyl)-oxomethoxy]-1-oxoethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester
CID 2429905
N-{3-[(3-ethoxypropyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl}-6,7-dimethyl-4-oxo-4H-chromene-2-carboxamide
CID 16013331
Ethyl 2-(5,7-dimethyl-4-oxo-4H-chromene-2-amido)-4,5-dimethylthiophene-3-carboxylate
CID 16013411
ethyl 2-{[(6,7-dimethyl-4-oxo-4H-chromen-2-yl)carbonyl]amino}-4-(4-methylphenyl)thiophene-3-carboxylate
CID 16013309
4-(2,3-Difluoro-4-methylphenyl)-2-[(3-hydroxynaphthalene-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 69939752
4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 89458543
Ethyl 2-{[(3,4-dimethylphenoxy)acetyl]amino}-4-(1-naphthyl)-3-thiophenecarboxylate
CID 5069867

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2370510) is methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3cc2O)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is UXCBEWKNINKKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6S/c1-28-22(27)19-14-7-4-8-17(14)30-20(19)23-18(25)11-29-21(26)15-9-12-5-2-3-6-13(12)10-16(15)24/h2-3,5-6,9-10,24H,4,7-8,11H2,1H3,(H,23,25).
What are the key properties of methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 425.46 g/mol, XLogP of 3.68, 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]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2370510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).