3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline

C21H11ClN2O2S — CID 102472103

IUPAC3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline
SMILESO=[N+]([O-])c1ccccc1-c1nc2cc(Cl)ccc2c2sc3ccccc3c12
InChIInChI=1S/C21H11ClN2O2S/c22-12-9-10-13-16(11-12)23-20(14-5-1-3-7-17(14)24(25)26)19-15-6-2-4-8-18(15)27-21(13)19/h1-11H
InChIKeyLGNAACBIDQHOMH-UHFFFAOYSA-N
MW390.85 g/mol
LogP6.83
Rot. Bonds2

About 3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline

3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline (PubChem CID 102472103) has the molecular formula C21H11ClN2O2S and a molecular weight of 390.85 g/mol. Its IUPAC name is 3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline
PubChem CID102472103
Molecular FormulaC21H11ClN2O2S
Molecular Weight390.85 g/mol
Exact Mass390.02
IUPAC Name3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline
SMILESO=[N+]([O-])c1ccccc1-c1nc2cc(Cl)ccc2c2sc3ccccc3c12
InChIInChI=1S/C21H11ClN2O2S/c22-12-9-10-13-16(11-12)23-20(14-5-1-3-7-17(14)24(25)26)19-15-6-2-4-8-18(15)27-21(13)19/h1-11H
InChIKeyLGNAACBIDQHOMH-UHFFFAOYSA-N
XLogP6.83
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.85
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 134338033
11-(2-nitrophenyl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 147782863
2-(2-nitrophenyl)dibenzothiophene
CID 66585334
12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 139310201
2-(2-nitrophenyl)-1-benzothiophene
CID 14912770
19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90267086
3-phenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158533695
3-(5-chloro-2-nitrophenyl)fluoranthene
CID 134301029
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 153268121
3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158165735
6-(3,5-dibromophenyl)-[1]benzothiolo[3,2-c]quinoline
CID 129086165
6-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)quinoline;hydrochloride
CID 75401799

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline (CID 102472103) is 3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline is O=[N+]([O-])c1ccccc1-c1nc2cc(Cl)ccc2c2sc3ccccc3c12.
What is the InChIKey of 3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is LGNAACBIDQHOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClN2O2S/c22-12-9-10-13-16(11-12)23-20(14-5-1-3-7-17(14)24(25)26)19-15-6-2-4-8-18(15)27-21(13)19/h1-11H.
What are the key properties of 3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline?
3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 390.85 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 102472103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).