(3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C19H20N2O2S — CID 2341774

IUPAC(3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CSc2cccc[n+]2[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C19H20N2O2S/c1-19(2)15-8-4-5-9-16(15)20(3)17(19)12-14(22)13-24-18-10-6-7-11-21(18)23/h4-12H,13H2,1-3H3/b17-12-
InChIKeyQDLHSHVOVZFRED-ATVHPVEESA-N
MW340.45 g/mol
LogP3.29
Rot. Bonds4

About (3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2341774) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2341774
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CSc2cccc[n+]2[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C19H20N2O2S/c1-19(2)15-8-4-5-9-16(15)20(3)17(19)12-14(22)13-24-18-10-6-7-11-21(18)23/h4-12H,13H2,1-3H3/b17-12-
InChIKeyQDLHSHVOVZFRED-ATVHPVEESA-N
XLogP3.29
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2341774) is (3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C\C(=O)CSc2cccc[n+]2[O-])C(C)(C)c2ccccc21.
What is the InChIKey of (3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is QDLHSHVOVZFRED-ATVHPVEESA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-19(2)15-8-4-5-9-16(15)20(3)17(19)12-14(22)13-24-18-10-6-7-11-21(18)23/h4-12H,13H2,1-3H3/b17-12-.
What are the key properties of (3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 340.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2341774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).