3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate

C35H40NO6PS — CID 161013590

IUPAC3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)c1c(C)sc(NC(C)C)c1C(=O)OC
InChIInChI=1S/C22H21O2P.C13H19NO4S/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-6-18-13(16)9-8(4)19-11(14-7(2)3)10(9)12(15)17-5/h3-18H,2H2,1H3;7,14H,6H2,1-5H3
InChIKeyTXKWMGAPYDDMCU-UHFFFAOYSA-N
MW633.75 g/mol
LogP6.19
Rot. Bonds10

About 3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate

3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 161013590) has the molecular formula C35H40NO6PS and a molecular weight of 633.75 g/mol. Its IUPAC name is 3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Name3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID161013590
Molecular FormulaC35H40NO6PS
Molecular Weight633.75 g/mol
Exact Mass633.23
IUPAC Name3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)c1c(C)sc(NC(C)C)c1C(=O)OC
InChIInChI=1S/C22H21O2P.C13H19NO4S/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-6-18-13(16)9-8(4)19-11(14-7(2)3)10(9)12(15)17-5/h3-18H,2H2,1H3;7,14H,6H2,1-5H3
InChIKeyTXKWMGAPYDDMCU-UHFFFAOYSA-N
XLogP6.19
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide
CID 173228193
ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate
CID 15619264
dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 162263800
ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
CID 11471690
diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial
CID 159094990
ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate
CID 5294728
prop-2-enyl 2-(triphenyl-lambda5-phosphanylidene)acetate
CID 3653816
[(E)-but-2-enyl] 2-(triphenyl-λ5-phosphanylidene)acetate
CID 102278127
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
ethyl 4-methyl-2-[(2-phenoxyacetyl)amino]-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061992
methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 4080664
but-3-enyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 142240737

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of 3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate (CID 161013590) is 3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for 3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for 3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate is CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)c1c(C)sc(NC(C)C)c1C(=O)OC.
What is the InChIKey of 3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is TXKWMGAPYDDMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O2P.C13H19NO4S/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-6-18-13(16)9-8(4)19-11(14-7(2)3)10(9)12(15)17-5/h3-18H,2H2,1H3;7,14H,6H2,1-5H3.
What are the key properties of 3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate?
3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 633.75 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 161013590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).