[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C23H20N2O5S — CID 4588541

IUPAC[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2cc(O)c3ccccc3c2O)sc2c1CCCCC2
InChIInChI=1S/C23H20N2O5S/c24-11-17-14-7-2-1-3-9-19(14)31-22(17)25-20(27)12-30-23(29)16-10-18(26)13-6-4-5-8-15(13)21(16)28/h4-6,8,10,26,28H,1-3,7,9,12H2,(H,25,27)
InChIKeyCIZMBBLUHHMXPJ-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.25
Rot. Bonds4

About [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 4588541) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID4588541
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2cc(O)c3ccccc3c2O)sc2c1CCCCC2
InChIInChI=1S/C23H20N2O5S/c24-11-17-14-7-2-1-3-9-19(14)31-22(17)25-20(27)12-30-23(29)16-10-18(26)13-6-4-5-8-15(13)21(16)28/h4-6,8,10,26,28H,1-3,7,9,12H2,(H,25,27)
InChIKeyCIZMBBLUHHMXPJ-UHFFFAOYSA-N
XLogP4.25
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate with MolForge

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Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2363966
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 35792292
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926909
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5219769
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 25373340
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509408
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11926906
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 16540375
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 16526301
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7574893
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 3916553

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 4588541) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is N#Cc1c(NC(=O)COC(=O)c2cc(O)c3ccccc3c2O)sc2c1CCCCC2.
What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is CIZMBBLUHHMXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c24-11-17-14-7-2-1-3-9-19(14)31-22(17)25-20(27)12-30-23(29)16-10-18(26)13-6-4-5-8-15(13)21(16)28/h4-6,8,10,26,28H,1-3,7,9,12H2,(H,25,27).
What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 4588541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).