methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate

C27H31NO5S — CID 2451896

IUPACmethyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)sc(C)c1C
InChIInChI=1S/C27H31NO5S/c1-16-17(2)34-23(22(16)24(30)32-3)28-21(29)14-33-25(31)27-12-18-9-19(13-27)11-26(10-18,15-27)20-7-5-4-6-8-20/h4-8,18-19H,9-15H2,1-3H3,(H,28,29)/t18-,19+,26?,27?
InChIKeyYKFLPLFYVOHNQU-WANOEJIPSA-N
MW481.61 g/mol
LogP5.17
Rot. Bonds6

About methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 2451896) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID2451896
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Namemethyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)sc(C)c1C
InChIInChI=1S/C27H31NO5S/c1-16-17(2)34-23(22(16)24(30)32-3)28-21(29)14-33-25(31)27-12-18-9-19(13-27)11-26(10-18,15-27)20-7-5-4-6-8-20/h4-8,18-19H,9-15H2,1-3H3,(H,28,29)/t18-,19+,26?,27?
InChIKeyYKFLPLFYVOHNQU-WANOEJIPSA-N
XLogP5.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 2103452
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408244
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 2432351
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 3374560
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 26002838
methyl 4,5-dimethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506792
[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 4841269
methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102
methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7806398
[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 27919005
ethyl 2-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2415932

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 2451896) is methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is YKFLPLFYVOHNQU-WANOEJIPSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-16-17(2)34-23(22(16)24(30)32-3)28-21(29)14-33-25(31)27-12-18-9-19(13-27)11-26(10-18,15-27)20-7-5-4-6-8-20/h4-8,18-19H,9-15H2,1-3H3,(H,28,29)/t18-,19+,26?,27?.
What are the key properties of methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 481.61 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2451896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).