(4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate

C20H14N2O4S — CID 69315801

IUPAC(4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate
SMILESO=C(Nc1ccc2sc3ccccc3c2c1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N2O4S/c23-20(26-12-13-5-8-15(9-6-13)22(24)25)21-14-7-10-19-17(11-14)16-3-1-2-4-18(16)27-19/h1-11H,12H2,(H,21,23)
InChIKeyAUQIKVHGFUWELT-UHFFFAOYSA-N
MW378.41 g/mol
LogP5.71
Rot. Bonds4

About (4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate

(4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate (PubChem CID 69315801) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate
PubChem CID69315801
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name(4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate
SMILESO=C(Nc1ccc2sc3ccccc3c2c1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N2O4S/c23-20(26-12-13-5-8-15(9-6-13)22(24)25)21-14-7-10-19-17(11-14)16-3-1-2-4-18(16)27-19/h1-11H,12H2,(H,21,23)
InChIKeyAUQIKVHGFUWELT-UHFFFAOYSA-N
XLogP5.71
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.41
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate 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

(4-nitrophenyl)methyl N-(3-fluorophenyl)carbamate
CID 134125017
(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate
CID 21150662
(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate
CID 67585482
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(3-methoxyphenyl)methyl N-(4-nitrophenyl)carbamate
CID 118367349
(4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate
CID 170901660
benzyl N-(3-fluoro-5-nitrophenyl)carbamate
CID 125116358
(4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate
CID 57335738
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate
CID 166612172
benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate
CID 71521198

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate?
The IUPAC name of (4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate (CID 69315801) is (4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate is O=C(Nc1ccc2sc3ccccc3c2c1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate?
The InChIKey is AUQIKVHGFUWELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S/c23-20(26-12-13-5-8-15(9-6-13)22(24)25)21-14-7-10-19-17(11-14)16-3-1-2-4-18(16)27-19/h1-11H,12H2,(H,21,23).
What are the key properties of (4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate?
(4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate has a molecular weight of 378.41 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate is sourced from PubChem (CID 69315801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).