methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate

C18H21NO3S2 — CID 41085962

IUPACmethyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCSc2ccccc2)sc(C)c1C
InChIInChI=1S/C18H21NO3S2/c1-12-13(2)24-17(16(12)18(21)22-3)19-15(20)10-7-11-23-14-8-5-4-6-9-14/h4-6,8-9H,7,10-11H2,1-3H3,(H,19,20)
InChIKeyFEYWDFRNRJGMST-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.66
Rot. Bonds7

About methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate

methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate (PubChem CID 41085962) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
PubChem CID41085962
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Namemethyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCSc2ccccc2)sc(C)c1C
InChIInChI=1S/C18H21NO3S2/c1-12-13(2)24-17(16(12)18(21)22-3)19-15(20)10-7-11-23-14-8-5-4-6-9-14/h4-6,8-9H,7,10-11H2,1-3H3,(H,19,20)
InChIKeyFEYWDFRNRJGMST-UHFFFAOYSA-N
XLogP4.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 41086291
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 7521418
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7806398
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61260025
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
methyl 4,5-dimethyl-2-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-3-carboxylate
CID 51182401
methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
CID 46303772
methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6468834

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate (CID 41085962) is methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCSc2ccccc2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate?
The InChIKey is FEYWDFRNRJGMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-12-13(2)24-17(16(12)18(21)22-3)19-15(20)10-7-11-23-14-8-5-4-6-9-14/h4-6,8-9H,7,10-11H2,1-3H3,(H,19,20).
What are the key properties of methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 41085962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).