(3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone

C22H21NO3S3 — CID 3119248

IUPAC(3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
SMILESCCOc1cccc(C(=O)N2c3c(OC)cccc3-c3c(ssc3=S)C2(C)C)c1
InChIInChI=1S/C22H21NO3S3/c1-5-26-14-9-6-8-13(12-14)20(24)23-18-15(10-7-11-16(18)25-4)17-19(22(23,2)3)28-29-21(17)27/h6-12H,5H2,1-4H3
InChIKeyVERJUBRUJKLOBF-UHFFFAOYSA-N
MW443.62 g/mol
LogP6.51
Rot. Bonds4

About (3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone

(3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone (PubChem CID 3119248) has the molecular formula C22H21NO3S3 and a molecular weight of 443.62 g/mol. Its IUPAC name is (3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone.

Molecular Properties

Compound Name(3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
PubChem CID3119248
Molecular FormulaC22H21NO3S3
Molecular Weight443.62 g/mol
Exact Mass443.07
IUPAC Name(3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
SMILESCCOc1cccc(C(=O)N2c3c(OC)cccc3-c3c(ssc3=S)C2(C)C)c1
InChIInChI=1S/C22H21NO3S3/c1-5-26-14-9-6-8-13(12-14)20(24)23-18-15(10-7-11-16(18)25-4)17-19(22(23,2)3)28-29-21(17)27/h6-12H,5H2,1-4H3
InChIKeyVERJUBRUJKLOBF-UHFFFAOYSA-N
XLogP6.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The IUPAC name of (3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone (CID 3119248) is (3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone.
What is the SMILES notation for (3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The canonical SMILES for (3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone is CCOc1cccc(C(=O)N2c3c(OC)cccc3-c3c(ssc3=S)C2(C)C)c1.
What is the InChIKey of (3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The InChIKey is VERJUBRUJKLOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S3/c1-5-26-14-9-6-8-13(12-14)20(24)23-18-15(10-7-11-16(18)25-4)17-19(22(23,2)3)28-29-21(17)27/h6-12H,5H2,1-4H3.
What are the key properties of (3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
(3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone has a molecular weight of 443.62 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone is sourced from PubChem (CID 3119248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).