3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole

C20H12N2O2S — CID 142727141

IUPAC3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole
SMILESO=[N+]([O-])c1c(-c2ccc3[nH]c4ccccc4c3c2)sc2ccccc12
InChIInChI=1S/C20H12N2O2S/c23-22(24)19-14-6-2-4-8-18(14)25-20(19)12-9-10-17-15(11-12)13-5-1-3-7-16(13)21-17/h1-11,21H
InChIKeyGMEYCIDZYDTVRE-UHFFFAOYSA-N
MW344.40 g/mol
LogP6.11
Rot. Bonds2

About 3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole

3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole (PubChem CID 142727141) has the molecular formula C20H12N2O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole.

Molecular Properties

Compound Name3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole
PubChem CID142727141
Molecular FormulaC20H12N2O2S
Molecular Weight344.40 g/mol
Exact Mass344.06
IUPAC Name3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole
SMILESO=[N+]([O-])c1c(-c2ccc3[nH]c4ccccc4c3c2)sc2ccccc12
InChIInChI=1S/C20H12N2O2S/c23-22(24)19-14-6-2-4-8-18(14)25-20(19)12-9-10-17-15(11-12)13-5-1-3-7-16(13)21-17/h1-11,21H
InChIKeyGMEYCIDZYDTVRE-UHFFFAOYSA-N
XLogP6.11
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.40
LogP ≤ 56.11
H-Bond Donors ≤ 51
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'}

Analyze 3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole 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

2-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole
CID 142727152
2-(3-phenyl-1-benzothiophen-2-yl)-9H-carbazole
CID 142748705
4-(9H-carbazol-3-yl)-N-(4-dibenzothiophen-2-ylphenyl)aniline
CID 145299761
3,6-bis(2-nitrophenyl)-9H-carbazole
CID 129277402
3-nitro-1-benzothiophene-2-carbaldehyde
CID 11074576
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
2-(1-benzothiophen-2-yl)-9H-carbazole
CID 142748713
2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene
CID 142723406
2-(2-nitrophenyl)dibenzothiophene
CID 66585334
7,17,24,34-tetrazanonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaene
CID 58471811
9H-carbazole
CID 66668984
2-naphtho[3,2-b][1]benzothiol-11-yl-9H-carbazole
CID 146369031

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole?
The IUPAC name of 3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole (CID 142727141) is 3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole.
What is the SMILES notation for 3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole?
The canonical SMILES for 3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole is O=[N+]([O-])c1c(-c2ccc3[nH]c4ccccc4c3c2)sc2ccccc12.
What is the InChIKey of 3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole?
The InChIKey is GMEYCIDZYDTVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O2S/c23-22(24)19-14-6-2-4-8-18(14)25-20(19)12-9-10-17-15(11-12)13-5-1-3-7-16(13)21-17/h1-11,21H.
What are the key properties of 3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole?
3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole has a molecular weight of 344.40 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-1-benzothiophen-2-yl)-9H-carbazole is sourced from PubChem (CID 142727141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).