diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate

C26H29N3O7S — CID 54690607

IUPACdiethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(C)n2c(N)c(C#N)c(/C(C(=O)OCC)=C(\C)O)c2[C@@H](C(=O)OCC)[C@@H]1c1cccs1
InChIInChI=1S/C26H29N3O7S/c1-6-34-24(31)17-13(4)29-22(21(26(33)36-8-3)20(17)16-10-9-11-37-16)19(15(12-27)23(29)28)18(14(5)30)25(32)35-7-2/h9-11,20-21,30H,6-8,28H2,1-5H3/b18-14-/t20-,21+/m1/s1
InChIKeyPYBDSHAGLFLNKC-HPBQKALYSA-N
MW527.60 g/mol
LogP4.09
Rot. Bonds8

About diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate

diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate (PubChem CID 54690607) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate
PubChem CID54690607
Molecular FormulaC26H29N3O7S
Molecular Weight527.60 g/mol
Exact Mass527.17
IUPAC Namediethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(C)n2c(N)c(C#N)c(/C(C(=O)OCC)=C(\C)O)c2[C@@H](C(=O)OCC)[C@@H]1c1cccs1
InChIInChI=1S/C26H29N3O7S/c1-6-34-24(31)17-13(4)29-22(21(26(33)36-8-3)20(17)16-10-9-11-37-16)19(15(12-27)23(29)28)18(14(5)30)25(32)35-7-2/h9-11,20-21,30H,6-8,28H2,1-5H3/b18-14-/t20-,21+/m1/s1
InChIKeyPYBDSHAGLFLNKC-HPBQKALYSA-N
XLogP4.09
TPSA153.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
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2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid
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CID 754388
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CID 7768481
diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate
CID 11994837
ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 3154897
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CID 78444362
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
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diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
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ethyl (4S,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate?
The IUPAC name of diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate (CID 54690607) is diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate.
What is the SMILES notation for diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate?
The canonical SMILES for diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate is CCOC(=O)C1=C(C)n2c(N)c(C#N)c(/C(C(=O)OCC)=C(\C)O)c2[C@@H](C(=O)OCC)[C@@H]1c1cccs1.
What is the InChIKey of diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate?
The InChIKey is PYBDSHAGLFLNKC-HPBQKALYSA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-6-34-24(31)17-13(4)29-22(21(26(33)36-8-3)20(17)16-10-9-11-37-16)19(15(12-27)23(29)28)18(14(5)30)25(32)35-7-2/h9-11,20-21,30H,6-8,28H2,1-5H3/b18-14-/t20-,21+/m1/s1.
What are the key properties of diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate?
diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate has a molecular weight of 527.60 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate is sourced from PubChem (CID 54690607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).