ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate

C28H32N4O5S — CID 168844398

IUPACethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)n(C[C@@H]2CNCCO2)c1C
InChIInChI=1S/C28H32N4O5S/c1-5-36-27(35)19-11-21(31(15(19)2)13-16-12-29-8-9-37-16)18-6-7-30-20-10-17(38-24(18)20)14-32-25(33)22-23(26(32)34)28(22,3)4/h6-7,10-11,16,22-23,29H,5,8-9,12-14H2,1-4H3/t16-,22?,23?/m0/s1
InChIKeyGOUSPMIYTDIDGM-BPURVQTLSA-N
MW536.65 g/mol
LogP3.38
Rot. Bonds7

About ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate

ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate (PubChem CID 168844398) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate
PubChem CID168844398
Molecular FormulaC28H32N4O5S
Molecular Weight536.65 g/mol
Exact Mass536.21
IUPAC Nameethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)n(C[C@@H]2CNCCO2)c1C
InChIInChI=1S/C28H32N4O5S/c1-5-36-27(35)19-11-21(31(15(19)2)13-16-12-29-8-9-37-16)18-6-7-30-20-10-17(38-24(18)20)14-32-25(33)22-23(26(32)34)28(22,3)4/h6-7,10-11,16,22-23,29H,5,8-9,12-14H2,1-4H3/t16-,22?,23?/m0/s1
InChIKeyGOUSPMIYTDIDGM-BPURVQTLSA-N
XLogP3.38
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate (CID 168844398) is ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)n(C[C@@H]2CNCCO2)c1C.
What is the InChIKey of ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate?
The InChIKey is GOUSPMIYTDIDGM-BPURVQTLSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-5-36-27(35)19-11-21(31(15(19)2)13-16-12-29-8-9-37-16)18-6-7-30-20-10-17(38-24(18)20)14-32-25(33)22-23(26(32)34)28(22,3)4/h6-7,10-11,16,22-23,29H,5,8-9,12-14H2,1-4H3/t16-,22?,23?/m0/s1.
What are the key properties of ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate?
ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 168844398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).