5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione

C14H15NO3S — CID 11011295

IUPAC5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione
SMILESCNC1=C(C(C)c2cccs2)C(=O)C(=O)C=C1OC
InChIInChI=1S/C14H15NO3S/c1-8(11-5-4-6-19-11)12-13(15-2)10(18-3)7-9(16)14(12)17/h4-8,15H,1-3H3
InChIKeyNHPWCJLVTKLCTB-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.01
Rot. Bonds4

About 5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione

5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 11011295) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione
PubChem CID11011295
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione
SMILESCNC1=C(C(C)c2cccs2)C(=O)C(=O)C=C1OC
InChIInChI=1S/C14H15NO3S/c1-8(11-5-4-6-19-11)12-13(15-2)10(18-3)7-9(16)14(12)17/h4-8,15H,1-3H3
InChIKeyNHPWCJLVTKLCTB-UHFFFAOYSA-N
XLogP2.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione with MolForge

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Related Compounds

methyl 2-thiophen-2-ylpropanoate
CID 12819459
2-propan-2-ylthiophene
CID 178128598
1-methoxy-N-methyl-1-thiophen-2-ylmethanamine
CID 116961428
(1R)-N-methoxy-1-thiophen-2-ylethanamine
CID 124574743
methyl N-methyl-N-(1-thiophen-2-ylethyl)carbamate
CID 115575425
N-[(2-methylpropan-2-yl)oxy]-1-thiophen-2-ylethanamine
CID 82720685
methyl 2-methyl-3-thiophen-2-ylbutanoate
CID 177194529
2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide
CID 9188372
1-(2-methoxyphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43483471
methyl 2-oxo-2-(1-thiophen-2-ylethylamino)acetate
CID 112616741
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]methanesulfonamide
CID 7086695
N-[(1R,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]methanesulfonamide
CID 7086699

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione (CID 11011295) is 5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione is CNC1=C(C(C)c2cccs2)C(=O)C(=O)C=C1OC.
What is the InChIKey of 5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is NHPWCJLVTKLCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-8(11-5-4-6-19-11)12-13(15-2)10(18-3)7-9(16)14(12)17/h4-8,15H,1-3H3.
What are the key properties of 5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione?
5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 277.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 11011295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).