5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran

C28H33NO2S — CID 144794415

IUPAC5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran
SMILESCc1cc(CC2=CSC(c3ccc4c(c3)CCCCC4)=CC2C)c(C)cc1CC[N+](=O)[O-]
InChIInChI=1S/C28H33NO2S/c1-19-14-26(20(2)13-23(19)11-12-29(30)31)17-27-18-32-28(15-21(27)3)25-10-9-22-7-5-4-6-8-24(22)16-25/h9-10,13-16,18,21H,4-8,11-12,17H2,1-3H3
InChIKeyHEZBLTITJOFEQU-UHFFFAOYSA-N
MW447.64 g/mol
LogP7.24
Rot. Bonds6

About 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran

5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran (PubChem CID 144794415) has the molecular formula C28H33NO2S and a molecular weight of 447.64 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran.

Molecular Properties

Compound Name5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran
PubChem CID144794415
Molecular FormulaC28H33NO2S
Molecular Weight447.64 g/mol
Exact Mass447.22
IUPAC Name5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran
SMILESCc1cc(CC2=CSC(c3ccc4c(c3)CCCCC4)=CC2C)c(C)cc1CC[N+](=O)[O-]
InChIInChI=1S/C28H33NO2S/c1-19-14-26(20(2)13-23(19)11-12-29(30)31)17-27-18-32-28(15-21(27)3)25-10-9-22-7-5-4-6-8-24(22)16-25/h9-10,13-16,18,21H,4-8,11-12,17H2,1-3H3
InChIKeyHEZBLTITJOFEQU-UHFFFAOYSA-N
XLogP7.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran?
The IUPAC name of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran (CID 144794415) is 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran.
What is the SMILES notation for 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran?
The canonical SMILES for 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran is Cc1cc(CC2=CSC(c3ccc4c(c3)CCCCC4)=CC2C)c(C)cc1CC[N+](=O)[O-].
What is the InChIKey of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran?
The InChIKey is HEZBLTITJOFEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2S/c1-19-14-26(20(2)13-23(19)11-12-29(30)31)17-27-18-32-28(15-21(27)3)25-10-9-22-7-5-4-6-8-24(22)16-25/h9-10,13-16,18,21H,4-8,11-12,17H2,1-3H3.
What are the key properties of 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran?
5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran has a molecular weight of 447.64 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran is sourced from PubChem (CID 144794415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).