pyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone

C19H16N2OS3 — CID 1371493

IUPACpyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
SMILESCc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cccnc1
InChIInChI=1S/C19H16N2OS3/c1-11-6-7-14-13(9-11)15-16(24-25-18(15)23)19(2,3)21(14)17(22)12-5-4-8-20-10-12/h4-10H,1-3H3
InChIKeySABPCPVLVLWLTR-UHFFFAOYSA-N
MW384.55 g/mol
LogP5.81
Rot. Bonds1

About pyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone

pyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone (PubChem CID 1371493) has the molecular formula C19H16N2OS3 and a molecular weight of 384.55 g/mol. Its IUPAC name is pyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone.

Molecular Properties

Compound Namepyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
PubChem CID1371493
Molecular FormulaC19H16N2OS3
Molecular Weight384.55 g/mol
Exact Mass384.04
IUPAC Namepyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
SMILESCc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cccnc1
InChIInChI=1S/C19H16N2OS3/c1-11-6-7-14-13(9-11)15-16(24-25-18(15)23)19(2,3)21(14)17(22)12-5-4-8-20-10-12/h4-10H,1-3H3
InChIKeySABPCPVLVLWLTR-UHFFFAOYSA-N
XLogP5.81
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 pyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The IUPAC name of pyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone (CID 1371493) is pyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone.
What is the SMILES notation for pyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The canonical SMILES for pyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone is Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cccnc1.
What is the InChIKey of pyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
The InChIKey is SABPCPVLVLWLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS3/c1-11-6-7-14-13(9-11)15-16(24-25-18(15)23)19(2,3)21(14)17(22)12-5-4-8-20-10-12/h4-10H,1-3H3.
What are the key properties of pyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone?
pyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone has a molecular weight of 384.55 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone is sourced from PubChem (CID 1371493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).