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

C17H13NO3S — CID 176531553

IUPACmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=C=O
InChIInChI=1S/C17H13NO3S/c1-21-17(20)15-13(9-19)10-22-16(15)18-14-7-6-11-4-2-3-5-12(11)8-14/h2-8,18H,10H2,1H3
InChIKeySWNNDUWSYKZTDR-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.14
Rot. Bonds3

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

methyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate (PubChem CID 176531553) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
PubChem CID176531553
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Namemethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=C=O
InChIInChI=1S/C17H13NO3S/c1-21-17(20)15-13(9-19)10-22-16(15)18-14-7-6-11-4-2-3-5-12(11)8-14/h2-8,18H,10H2,1H3
InChIKeySWNNDUWSYKZTDR-UHFFFAOYSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-cyano-2-(3-naphthalen-2-yl-4-oxo-1,3-thiazolidin-2-ylidene)acetate
CID 145991341
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
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 methyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate (CID 176531553) is methyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate is COC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=C=O.
What is the InChIKey of methyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
The InChIKey is SWNNDUWSYKZTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-21-17(20)15-13(9-19)10-22-16(15)18-14-7-6-11-4-2-3-5-12(11)8-14/h2-8,18H,10H2,1H3.
What are the key properties of methyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate?
methyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 176531553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).