(4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone

C21H17ClN2O4S3 — CID 5167202

IUPAC(4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
SMILESCCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17ClN2O4S3/c1-4-28-12-6-8-15-13(10-12)17-18(30-31-20(17)29)21(2,3)23(15)19(25)11-5-7-14(22)16(9-11)24(26)27/h5-10H,4H2,1-3H3
InChIKeyAELIJYPKJGGAMT-UHFFFAOYSA-N
MW493.03 g/mol
LogP7.06
Rot. Bonds4

About (4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone

(4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone (PubChem CID 5167202) has the molecular formula C21H17ClN2O4S3 and a molecular weight of 493.03 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
PubChem CID5167202
Molecular FormulaC21H17ClN2O4S3
Molecular Weight493.03 g/mol
Exact Mass492.00
IUPAC Name(4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
SMILESCCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17ClN2O4S3/c1-4-28-12-6-8-15-13(10-12)17-18(30-31-20(17)29)21(2,3)23(15)19(25)11-5-7-14(22)16(9-11)24(26)27/h5-10H,4H2,1-3H3
InChIKeyAELIJYPKJGGAMT-UHFFFAOYSA-N
XLogP7.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 57.06
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-methylbutan-1-one
CID 3576765
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 2272413
4-chloro-N'-[2-(4-ethoxyphenoxy)acetyl]-3-nitrobenzohydrazide
CID 19168126
[(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone
CID 2310061
4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
CID 3381194
2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 1108487
(4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
CID 4749460
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 6941661
4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17011935
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone (CID 5167202) is (4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone is CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The InChIKey is AELIJYPKJGGAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S3/c1-4-28-12-6-8-15-13(10-12)17-18(30-31-20(17)29)21(2,3)23(15)19(25)11-5-7-14(22)16(9-11)24(26)27/h5-10H,4H2,1-3H3.
What are the key properties of (4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
(4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone has a molecular weight of 493.03 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone is sourced from PubChem (CID 5167202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).