ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate

C18H15NO3S — CID 176531104

IUPACethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=C=O
InChIInChI=1S/C18H15NO3S/c1-2-22-18(21)16-14(10-20)11-23-17(16)19-15-8-7-12-5-3-4-6-13(12)9-15/h3-9,19H,2,11H2,1H3
InChIKeyZFVXOUUNRXPZRG-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.53
Rot. Bonds4

About ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate

ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate (PubChem CID 176531104) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
PubChem CID176531104
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Nameethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=C=O
InChIInChI=1S/C18H15NO3S/c1-2-22-18(21)16-14(10-20)11-23-17(16)19-15-8-7-12-5-3-4-6-13(12)9-15/h3-9,19H,2,11H2,1H3
InChIKeyZFVXOUUNRXPZRG-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate (CID 176531104) is ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate is CCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=C=O.
What is the InChIKey of ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
The InChIKey is ZFVXOUUNRXPZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-2-22-18(21)16-14(10-20)11-23-17(16)19-15-8-7-12-5-3-4-6-13(12)9-15/h3-9,19H,2,11H2,1H3.
What are the key properties of ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 176531104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).