2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde

C26H37N5O2S — CID 156639110

IUPAC2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde
SMILESC=C/C1=N\C(=C)NC(CC=O)CCC2CN(c3nc(C(C)(C)C)ccc3C(=O)NS1)C(C)(C)C2
InChIInChI=1S/C26H37N5O2S/c1-8-22-28-17(2)27-19(13-14-32)10-9-18-15-26(6,7)31(16-18)23-20(24(33)30-34-22)11-12-21(29-23)25(3,4)5/h8,11-12,14,18-19,27H,1-2,9-10,13,15-16H2,3-7H3,(H,30,33)/b28-22+
InChIKeyQIWBYHSWGYRSFI-XAYXJRQQSA-N
MW483.68 g/mol
LogP4.76
Rot. Bonds3

About 2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde

2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde (PubChem CID 156639110) has the molecular formula C26H37N5O2S and a molecular weight of 483.68 g/mol. Its IUPAC name is 2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde
PubChem CID156639110
Molecular FormulaC26H37N5O2S
Molecular Weight483.68 g/mol
Exact Mass483.27
IUPAC Name2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde
SMILESC=C/C1=N\C(=C)NC(CC=O)CCC2CN(c3nc(C(C)(C)C)ccc3C(=O)NS1)C(C)(C)C2
InChIInChI=1S/C26H37N5O2S/c1-8-22-28-17(2)27-19(13-14-32)10-9-18-15-26(6,7)31(16-18)23-20(24(33)30-34-22)11-12-21(29-23)25(3,4)5/h8,11-12,14,18-19,27H,1-2,9-10,13,15-16H2,3-7H3,(H,30,33)/b28-22+
InChIKeyQIWBYHSWGYRSFI-XAYXJRQQSA-N
XLogP4.76
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde with MolForge

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Related Compounds

8-tert-butyl-17-ethenyl-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane
CID 156639179
8-tert-butyl-12,12,17-trimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156639515
ethane;(11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one
CID 153335756
4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
CID 156639642
(11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one
CID 153335676
11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one
CID 153336014
ethane;11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one
CID 153336013
(7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
CID 163774273
(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-ethenyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;styrene
CID 167571650
(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 164519220
(14S)-8-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 167595193
methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate
CID 156638903

Frequently Asked Questions

What is the IUPAC name of 2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde?
The IUPAC name of 2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde (CID 156639110) is 2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde.
What is the SMILES notation for 2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde?
The canonical SMILES for 2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde is C=C/C1=N\C(=C)NC(CC=O)CCC2CN(c3nc(C(C)(C)C)ccc3C(=O)NS1)C(C)(C)C2.
What is the InChIKey of 2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde?
The InChIKey is QIWBYHSWGYRSFI-XAYXJRQQSA-N. The full InChI is InChI=1S/C26H37N5O2S/c1-8-22-28-17(2)27-19(13-14-32)10-9-18-15-26(6,7)31(16-18)23-20(24(33)30-34-22)11-12-21(29-23)25(3,4)5/h8,11-12,14,18-19,27H,1-2,9-10,13,15-16H2,3-7H3,(H,30,33)/b28-22+.
What are the key properties of 2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde?
2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde has a molecular weight of 483.68 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde is sourced from PubChem (CID 156639110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).