4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide

C22H26N2O2S — CID 155518470

IUPAC4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide
SMILESCC(C)CNC(=O)c1ccc2cc(C(=O)NCC(C)C)c3sccc3c2c1
InChIInChI=1S/C22H26N2O2S/c1-13(2)11-23-21(25)16-6-5-15-9-19(22(26)24-12-14(3)4)20-17(7-8-27-20)18(15)10-16/h5-10,13-14H,11-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyFHVNBSMZOZAWOR-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.83
Rot. Bonds6

About 4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide

4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide (PubChem CID 155518470) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide.

Molecular Properties

Compound Name4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide
PubChem CID155518470
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide
SMILESCC(C)CNC(=O)c1ccc2cc(C(=O)NCC(C)C)c3sccc3c2c1
InChIInChI=1S/C22H26N2O2S/c1-13(2)11-23-21(25)16-6-5-15-9-19(22(26)24-12-14(3)4)20-17(7-8-27-20)18(15)10-16/h5-10,13-14H,11-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyFHVNBSMZOZAWOR-UHFFFAOYSA-N
XLogP4.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide?
The IUPAC name of 4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide (CID 155518470) is 4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide.
What is the SMILES notation for 4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide?
The canonical SMILES for 4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide is CC(C)CNC(=O)c1ccc2cc(C(=O)NCC(C)C)c3sccc3c2c1.
What is the InChIKey of 4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide?
The InChIKey is FHVNBSMZOZAWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-13(2)11-23-21(25)16-6-5-15-9-19(22(26)24-12-14(3)4)20-17(7-8-27-20)18(15)10-16/h5-10,13-14H,11-12H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of 4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide?
4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide has a molecular weight of 382.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,8-N-bis(2-methylpropyl)benzo[e][1]benzothiole-4,8-dicarboxamide is sourced from PubChem (CID 155518470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).