dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate

C16H19NO7S — CID 7873029

IUPACdimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)[C@@H]2C[C@@H]2C)c(C(=O)OC)c1C
InChIInChI=1S/C16H19NO7S/c1-7-5-9(7)14(19)24-6-10(18)17-13-11(15(20)22-3)8(2)12(25-13)16(21)23-4/h7,9H,5-6H2,1-4H3,(H,17,18)/t7-,9+/m0/s1
InChIKeyJCWRKABRZHHNKZ-IONNQARKSA-N
MW369.40 g/mol
LogP1.77
Rot. Bonds6

About dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 7873029) has the molecular formula C16H19NO7S and a molecular weight of 369.40 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID7873029
Molecular FormulaC16H19NO7S
Molecular Weight369.40 g/mol
Exact Mass369.09
IUPAC Namedimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)[C@@H]2C[C@@H]2C)c(C(=O)OC)c1C
InChIInChI=1S/C16H19NO7S/c1-7-5-9(7)14(19)24-6-10(18)17-13-11(15(20)22-3)8(2)12(25-13)16(21)23-4/h7,9H,5-6H2,1-4H3,(H,17,18)/t7-,9+/m0/s1
InChIKeyJCWRKABRZHHNKZ-IONNQARKSA-N
XLogP1.77
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7777856
dimethyl 5-[[2-(2-cyclopentylacetyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2617231
dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6386036
dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2589629
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate
CID 87894756
dimethyl 5-[[2-(4-fluorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7817867
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2614722
dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2680634
methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7932256
ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018
ethyl 4-cyclopropyl-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8019991

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate (CID 7873029) is dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)COC(=O)[C@@H]2C[C@@H]2C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is JCWRKABRZHHNKZ-IONNQARKSA-N. The full InChI is InChI=1S/C16H19NO7S/c1-7-5-9(7)14(19)24-6-10(18)17-13-11(15(20)22-3)8(2)12(25-13)16(21)23-4/h7,9H,5-6H2,1-4H3,(H,17,18)/t7-,9+/m0/s1.
What are the key properties of dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 369.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7873029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).