methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate

C20H17NO4S — CID 3330921

IUPACmethyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(Nc2ccc3ccccc3c2)=CC1=O
InChIInChI=1S/C20H17NO4S/c1-25-20(24)8-9-26-19-12-17(22)16(11-18(19)23)21-15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10-12,21H,8-9H2,1H3
InChIKeyTXXTWMIDJXOHCW-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.47
Rot. Bonds6

About methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate

methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate (PubChem CID 3330921) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
PubChem CID3330921
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Namemethyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(Nc2ccc3ccccc3c2)=CC1=O
InChIInChI=1S/C20H17NO4S/c1-25-20(24)8-9-26-19-12-17(22)16(11-18(19)23)21-15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10-12,21H,8-9H2,1H3
InChIKeyTXXTWMIDJXOHCW-UHFFFAOYSA-N
XLogP3.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate with MolForge

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Related Compounds

Ethyl 2-[(3-anilino-1,4-dioxo-2-naphthyl)sulfanyl]acetate
CID 16727931
S-[2-(2-naphthylamino)-2-oxoethyl] 2-ethylbutanethioate
CID 56692892
Methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 3532755
Methyl 3-[3,6-dioxo-4-(4-propan-2-ylanilino)cyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 3622489
Methyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 5175275
methyl (2S)-4-methylsulfanyl-2-(naphthalen-2-ylamino)butanoate
CID 53767388
N-naphthalen-2-yl-4-(3-oxobutylsulfonyl)butanamide
CID 68937845
Methyl 1-methylsulfanyl-4-(naphthalen-2-ylamino)thiophen-1-ium-2-carboxylate
CID 172798000
Ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531104
Methyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531553
Propyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531554
Butyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531555

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate (CID 3330921) is methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate is COC(=O)CCSC1=CC(=O)C(Nc2ccc3ccccc3c2)=CC1=O.
What is the InChIKey of methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The InChIKey is TXXTWMIDJXOHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-25-20(24)8-9-26-19-12-17(22)16(11-18(19)23)21-15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10-12,21H,8-9H2,1H3.
What are the key properties of methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate has a molecular weight of 367.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(naphthalen-2-ylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate is sourced from PubChem (CID 3330921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).