methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate

C22H20F8N2O6S2 — CID 4155191

IUPACmethyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2sc(C)c(C)c2C(=O)OC)sc(C)c1C
InChIInChI=1S/C22H20F8N2O6S2/c1-7-9(3)39-13(11(7)15(33)37-5)31-17(35)19(23,24)21(27,28)22(29,30)20(25,26)18(36)32-14-12(16(34)38-6)8(2)10(4)40-14/h1-6H3,(H,31,35)(H,32,36)
InChIKeyOCRRUWMQCCOQQZ-UHFFFAOYSA-N
MW624.53 g/mol
LogP5.73
Rot. Bonds9

About methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate (PubChem CID 4155191) has the molecular formula C22H20F8N2O6S2 and a molecular weight of 624.53 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate
PubChem CID4155191
Molecular FormulaC22H20F8N2O6S2
Molecular Weight624.53 g/mol
Exact Mass624.06
IUPAC Namemethyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2sc(C)c(C)c2C(=O)OC)sc(C)c1C
InChIInChI=1S/C22H20F8N2O6S2/c1-7-9(3)39-13(11(7)15(33)37-5)31-17(35)19(23,24)21(27,28)22(29,30)20(25,26)18(36)32-14-12(16(34)38-6)8(2)10(4)40-14/h1-6H3,(H,31,35)(H,32,36)
InChIKeyOCRRUWMQCCOQQZ-UHFFFAOYSA-N
XLogP5.73
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.53
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate
CID 4121907
methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 115426626
methyl 2-[(2-amino-2-cyclopropylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 61260571
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43981331
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 2-[(1-aminocyclobutanecarbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81173155
dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 3502875
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
methyl 2-[(2-bromo-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 43167906
methyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate
CID 4766608
ethyl 5-(dimethylcarbamoyl)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylthiophene-3-carboxylate
CID 4206476

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate (CID 4155191) is methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2sc(C)c(C)c2C(=O)OC)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate?
The InChIKey is OCRRUWMQCCOQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F8N2O6S2/c1-7-9(3)39-13(11(7)15(33)37-5)31-17(35)19(23,24)21(27,28)22(29,30)20(25,26)18(36)32-14-12(16(34)38-6)8(2)10(4)40-14/h1-6H3,(H,31,35)(H,32,36).
What are the key properties of methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate has a molecular weight of 624.53 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4155191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).