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

C20H19NO3S — CID 176531555

IUPACbutyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCCCCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=C=O
InChIInChI=1S/C20H19NO3S/c1-2-3-10-24-20(23)18-16(12-22)13-25-19(18)21-17-9-8-14-6-4-5-7-15(14)11-17/h4-9,11,21H,2-3,10,13H2,1H3
InChIKeyBIVMTAHIUVLXAB-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.31
Rot. Bonds6

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

butyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate (PubChem CID 176531555) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is butyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
PubChem CID176531555
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Namebutyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCCCCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=C=O
InChIInChI=1S/C20H19NO3S/c1-2-3-10-24-20(23)18-16(12-22)13-25-19(18)21-17-9-8-14-6-4-5-7-15(14)11-17/h4-9,11,21H,2-3,10,13H2,1H3
InChIKeyBIVMTAHIUVLXAB-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-3-(benzylsulfanyl)-3-[(4-methylphenyl)amino]-2-(trifluoromethyl)prop-2-enoate
CID 6515606
methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 134920770
4-(Ethylaminooxymethyl)-5-(2-naphthylamino)thiophen-3-one
CID 86576647
5-(2-Naphthylamino)-4-(propylaminooxymethyl)thiophen-3-one
CID 86576648
4-(Butylaminooxymethyl)-5-(2-naphthylamino)thiophen-3-one
CID 86576649
Ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate
CID 176522039
Ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531545
(z)-Ethyl 3-(naphthalen-2-ylamino)but-2-enoate
CID 98920075
ethyl (E)-3-(naphthalen-2-ylamino)-3-phenylprop-2-enoate
CID 132569607
methyl (E)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 1880067
Methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 3585805
Methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 3330921

Frequently Asked Questions

What is the IUPAC name of butyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
The IUPAC name of butyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate (CID 176531555) is butyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate.
What is the SMILES notation for butyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
The canonical SMILES for butyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate is CCCCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=C=O.
What is the InChIKey of butyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
The InChIKey is BIVMTAHIUVLXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-2-3-10-24-20(23)18-16(12-22)13-25-19(18)21-17-9-8-14-6-4-5-7-15(14)11-17/h4-9,11,21H,2-3,10,13H2,1H3.
What are the key properties of butyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
butyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 176531555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).