[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

C18H12N2O4S — CID 2462585

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C18H12N2O4S/c19-9-13-5-6-25-17(13)20-16(22)10-24-18(23)14-7-11-3-1-2-4-12(11)8-15(14)21/h1-8,21H,10H2,(H,20,22)
InChIKeyHPQNRFINRZQSMY-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.27
Rot. Bonds4

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 2462585) has the molecular formula C18H12N2O4S and a molecular weight of 352.37 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID2462585
Molecular FormulaC18H12N2O4S
Molecular Weight352.37 g/mol
Exact Mass352.05
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C18H12N2O4S/c19-9-13-5-6-25-17(13)20-16(22)10-24-18(23)14-7-11-3-1-2-4-12(11)8-15(14)21/h1-8,21H,10H2,(H,20,22)
InChIKeyHPQNRFINRZQSMY-UHFFFAOYSA-N
XLogP3.27
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 2084659
[2-[(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 3938085
Ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71142551
Methyl 4-cyano-5-[(2-hydroxynaphthalene-1-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 140331412
4-Cyano-5-[(2-hydroxynaphthalene-1-carbonyl)amino]-3-methylthiophene-2-carboxylic acid
CID 140331416
Ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2095867
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2103865
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2103866
methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2370510
Methyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2390862
Ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2407745
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2416188

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (CID 2462585) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is N#Cc1ccsc1NC(=O)COC(=O)c1cc2ccccc2cc1O.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is HPQNRFINRZQSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4S/c19-9-13-5-6-25-17(13)20-16(22)10-24-18(23)14-7-11-3-1-2-4-12(11)8-15(14)21/h1-8,21H,10H2,(H,20,22).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 352.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 2462585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).