methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate

C17H16NO2S2+ — CID 172798000

IUPACmethyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc3ccccc3c2)c[s+]1SC
InChIInChI=1S/C17H16NO2S2/c1-20-17(19)16-10-15(11-22(16)21-2)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-11,18H,1-2H3/q+1
InChIKeyQLXXOJBHVWWDRH-UHFFFAOYSA-N
MW330.45 g/mol
LogP5.25
Rot. Bonds4

About methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate

methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate (PubChem CID 172798000) has the molecular formula C17H16NO2S2+ and a molecular weight of 330.45 g/mol. Its IUPAC name is methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate
PubChem CID172798000
Molecular FormulaC17H16NO2S2+
Molecular Weight330.45 g/mol
Exact Mass330.06
IUPAC Namemethyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc3ccccc3c2)c[s+]1SC
InChIInChI=1S/C17H16NO2S2/c1-20-17(19)16-10-15(11-22(16)21-2)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-11,18H,1-2H3/q+1
InChIKeyQLXXOJBHVWWDRH-UHFFFAOYSA-N
XLogP5.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(1-naphthylamino)-4-oxo-2-butenoate
CID 1724776
ethyl (E)-3-[[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]naphthalen-1-yl]amino]but-2-enoate
CID 5824304
(z)-Ethyl 3-(naphthalen-2-ylamino)but-2-enoate
CID 98920075
ethyl (E)-3-(naphthalen-2-ylamino)-3-phenylprop-2-enoate
CID 132569607
methyl (Z)-3-(naphthalen-1-ylamino)but-2-enoate
CID 139239203
ethyl (Z)-3-(naphthalen-1-ylamino)-3-phenylprop-2-enoate
CID 139253534
ethyl (E)-3-(naphthalen-1-ylamino)-3-phenylprop-2-enoate
CID 176436555
dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate
CID 168570000
diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate
CID 2865805
Fumaric acid, monoamide, N-(1-naphthyl)-, isobutyl ester
CID 91718355
Fumaric acid, monoamide, N-(1-naphthyl)-, butyl ester
CID 91718356
Fumaric acid, monoamide, N-(1-naphthyl)-, pentyl ester
CID 91732199

Frequently Asked Questions

What is the IUPAC name of methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate?
The IUPAC name of methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate (CID 172798000) is methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate is COC(=O)c1cc(Nc2ccc3ccccc3c2)c[s+]1SC.
What is the InChIKey of methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate?
The InChIKey is QLXXOJBHVWWDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16NO2S2/c1-20-17(19)16-10-15(11-22(16)21-2)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-11,18H,1-2H3/q+1.
What are the key properties of methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate?
methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate is sourced from PubChem (CID 172798000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).