methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate

C22H28N2O6S3 — CID 4244442

IUPACmethyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSCCC(=O)Nc2sc(C)c(C)c2C(=O)OC)sc(C)c1C
InChIInChI=1S/C22H28N2O6S3/c1-11-13(3)32-19(17(11)21(27)29-5)23-15(25)7-9-31-10-8-16(26)24-20-18(22(28)30-6)12(2)14(4)33-20/h7-10H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyQPAPXLOCFPEZIW-UHFFFAOYSA-N
MW512.68 g/mol
LogP4.71
Rot. Bonds10

About methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4244442) has the molecular formula C22H28N2O6S3 and a molecular weight of 512.68 g/mol. Its IUPAC name is methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID4244442
Molecular FormulaC22H28N2O6S3
Molecular Weight512.68 g/mol
Exact Mass512.11
IUPAC Namemethyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSCCC(=O)Nc2sc(C)c(C)c2C(=O)OC)sc(C)c1C
InChIInChI=1S/C22H28N2O6S3/c1-11-13(3)32-19(17(11)21(27)29-5)23-15(25)7-9-31-10-8-16(26)24-20-18(22(28)30-6)12(2)14(4)33-20/h7-10H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyQPAPXLOCFPEZIW-UHFFFAOYSA-N
XLogP4.71
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-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 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 7521418
methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61260025
methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 41086291
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
methyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8018665
methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 40577182
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 4244442) is methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCSCCC(=O)Nc2sc(C)c(C)c2C(=O)OC)sc(C)c1C.
What is the InChIKey of methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QPAPXLOCFPEZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S3/c1-11-13(3)32-19(17(11)21(27)29-5)23-15(25)7-9-31-10-8-16(26)24-20-18(22(28)30-6)12(2)14(4)33-20/h7-10H2,1-6H3,(H,23,25)(H,24,26).
What are the key properties of methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 512.68 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4244442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).