2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C23H24N2O3S3 — CID 2865922

IUPAC2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc2c(c1)N(C(=O)CN1C(=O)C3CCCCC3C1=O)C(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C23H24N2O3S3/c1-12-8-9-15-16(10-12)25(23(2,3)19-18(15)22(29)31-30-19)17(26)11-24-20(27)13-6-4-5-7-14(13)21(24)28/h8-10,13-14H,4-7,11H2,1-3H3
InChIKeyATJBOEALDCIZSB-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.27
Rot. Bonds2

About 2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2865922) has the molecular formula C23H24N2O3S3 and a molecular weight of 472.66 g/mol. Its IUPAC name is 2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2865922
Molecular FormulaC23H24N2O3S3
Molecular Weight472.66 g/mol
Exact Mass472.09
IUPAC Name2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc2c(c1)N(C(=O)CN1C(=O)C3CCCCC3C1=O)C(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C23H24N2O3S3/c1-12-8-9-15-16(10-12)25(23(2,3)19-18(15)22(29)31-30-19)17(26)11-24-20(27)13-6-4-5-7-14(13)21(24)28/h8-10,13-14H,4-7,11H2,1-3H3
InChIKeyATJBOEALDCIZSB-UHFFFAOYSA-N
XLogP5.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2865922) is 2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc2c(c1)N(C(=O)CN1C(=O)C3CCCCC3C1=O)C(C)(C)c1ssc(=S)c1-2.
What is the InChIKey of 2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ATJBOEALDCIZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S3/c1-12-8-9-15-16(10-12)25(23(2,3)19-18(15)22(29)31-30-19)17(26)11-24-20(27)13-6-4-5-7-14(13)21(24)28/h8-10,13-14H,4-7,11H2,1-3H3.
What are the key properties of 2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 472.66 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2865922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).