methanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one

C31H40F3NO4S — CID 162356715

IUPACmethanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one
SMILESCCC(C)CCCCCCCCCCOc1ccc(-c2cc3cc(CC(F)(F)F)cnc3oc2=O)cc1.O=CS
InChIInChI=1S/C30H38F3NO3.CH2OS/c1-3-22(2)12-10-8-6-4-5-7-9-11-17-36-26-15-13-24(14-16-26)27-19-25-18-23(20-30(31,32)33)21-34-28(25)37-29(27)35;2-1-3/h13-16,18-19,21-22H,3-12,17,20H2,1-2H3;1H,(H,2,3)
InChIKeyCSNOMBBBGHAWHL-UHFFFAOYSA-N
MW579.73 g/mol
LogP9.00
Rot. Bonds15

About methanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one

methanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one (PubChem CID 162356715) has the molecular formula C31H40F3NO4S and a molecular weight of 579.73 g/mol. Its IUPAC name is methanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one.

Molecular Properties

Compound Namemethanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one
PubChem CID162356715
Molecular FormulaC31H40F3NO4S
Molecular Weight579.73 g/mol
Exact Mass579.26
IUPAC Namemethanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one
SMILESCCC(C)CCCCCCCCCCOc1ccc(-c2cc3cc(CC(F)(F)F)cnc3oc2=O)cc1.O=CS
InChIInChI=1S/C30H38F3NO3.CH2OS/c1-3-22(2)12-10-8-6-4-5-7-9-11-17-36-26-15-13-24(14-16-26)27-19-25-18-23(20-30(31,32)33)21-34-28(25)37-29(27)35;2-1-3/h13-16,18-19,21-22H,3-12,17,20H2,1-2H3;1H,(H,2,3)
InChIKeyCSNOMBBBGHAWHL-UHFFFAOYSA-N
XLogP9.00
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one?
The IUPAC name of methanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one (CID 162356715) is methanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one.
What is the SMILES notation for methanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one?
The canonical SMILES for methanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one is CCC(C)CCCCCCCCCCOc1ccc(-c2cc3cc(CC(F)(F)F)cnc3oc2=O)cc1.O=CS.
What is the InChIKey of methanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one?
The InChIKey is CSNOMBBBGHAWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3NO3.CH2OS/c1-3-22(2)12-10-8-6-4-5-7-9-11-17-36-26-15-13-24(14-16-26)27-19-25-18-23(20-30(31,32)33)21-34-28(25)37-29(27)35;2-1-3/h13-16,18-19,21-22H,3-12,17,20H2,1-2H3;1H,(H,2,3).
What are the key properties of methanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one?
methanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one has a molecular weight of 579.73 g/mol, XLogP of 9.00, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioic S-acid;3-[4-(11-methyltridecoxy)phenyl]-6-(2,2,2-trifluoroethyl)pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 162356715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).