2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid

C16H11NO3S — CID 176531549

IUPAC2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid
SMILESO=C=C1CSC(Nc2ccc3ccccc3c2)=C1C(=O)O
InChIInChI=1S/C16H11NO3S/c18-8-12-9-21-15(14(12)16(19)20)17-13-6-5-10-3-1-2-4-11(10)7-13/h1-7,17H,9H2,(H,19,20)
InChIKeyFCVPBRFNEZIXAP-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.05
Rot. Bonds3

About 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid

2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid (PubChem CID 176531549) has the molecular formula C16H11NO3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid
PubChem CID176531549
Molecular FormulaC16H11NO3S
Molecular Weight297.34 g/mol
Exact Mass297.05
IUPAC Name2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid
SMILESO=C=C1CSC(Nc2ccc3ccccc3c2)=C1C(=O)O
InChIInChI=1S/C16H11NO3S/c18-8-12-9-21-15(14(12)16(19)20)17-13-6-5-10-3-1-2-4-11(10)7-13/h1-7,17H,9H2,(H,19,20)
InChIKeyFCVPBRFNEZIXAP-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Naphthalen-1-ylcarbamoylsulfanyl)propanoic acid
CID 359049
2-(3-Fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid
CID 176535150
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid
CID 67941210
2-[2-(Naphthalen-2-ylamino)-4-oxothiophen-3-yl]acetamide
CID 174719025
2-(3,4-Dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid
CID 176524032
2-[2-(Naphthalen-2-ylamino)-4-(oxomethylidene)thiophen-3-yl]acetamide
CID 176531103
Ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531104
Propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531105
2-(Naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxamide
CID 176531548
Methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531550
Butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531551
Cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531552

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid?
The IUPAC name of 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid (CID 176531549) is 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid is O=C=C1CSC(Nc2ccc3ccccc3c2)=C1C(=O)O.
What is the InChIKey of 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid?
The InChIKey is FCVPBRFNEZIXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3S/c18-8-12-9-21-15(14(12)16(19)20)17-13-6-5-10-3-1-2-4-11(10)7-13/h1-7,17H,9H2,(H,19,20).
What are the key properties of 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid?
2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylic acid is sourced from PubChem (CID 176531549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).