tert-butyl 2-decylphenothiazine-10-carboxylate

C27H37NO2S — CID 167516419

IUPACtert-butyl 2-decylphenothiazine-10-carboxylate
SMILESCCCCCCCCCCc1ccc2c(c1)N(C(=O)OC(C)(C)C)c1ccccc1S2
InChIInChI=1S/C27H37NO2S/c1-5-6-7-8-9-10-11-12-15-21-18-19-25-23(20-21)28(26(29)30-27(2,3)4)22-16-13-14-17-24(22)31-25/h13-14,16-20H,5-12,15H2,1-4H3
InChIKeyHMGFRZXSVCSCGJ-UHFFFAOYSA-N
MW439.67 g/mol
LogP8.91
Rot. Bonds9

About tert-butyl 2-decylphenothiazine-10-carboxylate

tert-butyl 2-decylphenothiazine-10-carboxylate (PubChem CID 167516419) has the molecular formula C27H37NO2S and a molecular weight of 439.67 g/mol. Its IUPAC name is tert-butyl 2-decylphenothiazine-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-decylphenothiazine-10-carboxylate
PubChem CID167516419
Molecular FormulaC27H37NO2S
Molecular Weight439.67 g/mol
Exact Mass439.25
IUPAC Nametert-butyl 2-decylphenothiazine-10-carboxylate
SMILESCCCCCCCCCCc1ccc2c(c1)N(C(=O)OC(C)(C)C)c1ccccc1S2
InChIInChI=1S/C27H37NO2S/c1-5-6-7-8-9-10-11-12-15-21-18-19-25-23(20-21)28(26(29)30-27(2,3)4)22-16-13-14-17-24(22)31-25/h13-14,16-20H,5-12,15H2,1-4H3
InChIKeyHMGFRZXSVCSCGJ-UHFFFAOYSA-N
XLogP8.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-decylphenothiazine-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate
CID 150049651
ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 90450697
10-(4-butylphenyl)phenothiazine
CID 22381652
butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid
CID 90474500
sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate
CID 139603653
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid
CID 71097363
acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine
CID 159093515
tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate
CID 135005228
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
methylamino phenothiazine-10-carboxylate;hydrochloride
CID 16680311
tert-butyl 9H-acridine-10-carboxylate
CID 102499784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-decylphenothiazine-10-carboxylate?
The IUPAC name of tert-butyl 2-decylphenothiazine-10-carboxylate (CID 167516419) is tert-butyl 2-decylphenothiazine-10-carboxylate.
What is the SMILES notation for tert-butyl 2-decylphenothiazine-10-carboxylate?
The canonical SMILES for tert-butyl 2-decylphenothiazine-10-carboxylate is CCCCCCCCCCc1ccc2c(c1)N(C(=O)OC(C)(C)C)c1ccccc1S2.
What is the InChIKey of tert-butyl 2-decylphenothiazine-10-carboxylate?
The InChIKey is HMGFRZXSVCSCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2S/c1-5-6-7-8-9-10-11-12-15-21-18-19-25-23(20-21)28(26(29)30-27(2,3)4)22-16-13-14-17-24(22)31-25/h13-14,16-20H,5-12,15H2,1-4H3.
What are the key properties of tert-butyl 2-decylphenothiazine-10-carboxylate?
tert-butyl 2-decylphenothiazine-10-carboxylate has a molecular weight of 439.67 g/mol, XLogP of 8.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-decylphenothiazine-10-carboxylate is sourced from PubChem (CID 167516419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).