2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone

C21H12ClN3O5S — CID 3077591

IUPAC2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESO=C(CSc1c2ccc([N+](=O)[O-])cc2nc2ccc(Cl)cc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H12ClN3O5S/c22-13-3-8-18-17(9-13)21(16-7-6-15(25(29)30)10-19(16)23-18)31-11-20(26)12-1-4-14(5-2-12)24(27)28/h1-10H,11H2
InChIKeyDPKBDRJTVRBUQH-UHFFFAOYSA-N
MW453.86 g/mol
LogP5.83
Rot. Bonds6

About 2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone

2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone (PubChem CID 3077591) has the molecular formula C21H12ClN3O5S and a molecular weight of 453.86 g/mol. Its IUPAC name is 2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone
PubChem CID3077591
Molecular FormulaC21H12ClN3O5S
Molecular Weight453.86 g/mol
Exact Mass453.02
IUPAC Name2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESO=C(CSc1c2ccc([N+](=O)[O-])cc2nc2ccc(Cl)cc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H12ClN3O5S/c22-13-3-8-18-17(9-13)21(16-7-6-15(25(29)30)10-19(16)23-18)31-11-20(26)12-1-4-14(5-2-12)24(27)28/h1-10H,11H2
InChIKeyDPKBDRJTVRBUQH-UHFFFAOYSA-N
XLogP5.83
TPSA116.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.86
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-hydroxyphenyl)-1-(4-nitrophenyl)ethanone
CID 157380629
6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one
CID 4997929
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone
CID 10522501
6-chloro-2-(4-nitrophenyl)-4-phenylquinazoline
CID 15566178
2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 63903457
1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801511
2-(6-chloro-2-phenylquinazolin-4-yl)sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3136415
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 3414962
1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone
CID 112802330

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone (CID 3077591) is 2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone is O=C(CSc1c2ccc([N+](=O)[O-])cc2nc2ccc(Cl)cc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The InChIKey is DPKBDRJTVRBUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O5S/c22-13-3-8-18-17(9-13)21(16-7-6-15(25(29)30)10-19(16)23-18)31-11-20(26)12-1-4-14(5-2-12)24(27)28/h1-10H,11H2.
What are the key properties of 2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone has a molecular weight of 453.86 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 3077591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).