CID 142495511

C23H20F6N3O3S+ — CID 142495511

IUPAC—
SMILESCC[SH+](=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(C#N)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H19F6N3O3S/c1-3-36(35)17-8-9-18-14(10-17)11-32(13(2)33)19(18)20(34)31-16-6-4-15(5-7-16)21(12-30,22(24,25)26)23(27,28)29/h4-10,19H,3,11H2,1-2H3,(H,31,34)/p+1
InChIKeyYEOINLMGHUHLBQ-UHFFFAOYSA-O
MW532.49 g/mol
LogP4.69
Rot. Bonds5

About CID 142495511

CID 142495511 (PubChem CID 142495511) has the molecular formula C23H20F6N3O3S+ and a molecular weight of 532.49 g/mol.

Molecular Properties

Compound NameCID 142495511
PubChem CID142495511
Molecular FormulaC23H20F6N3O3S+
Molecular Weight532.49 g/mol
Exact Mass532.11
IUPAC Name—
SMILESCC[SH+](=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(C#N)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H19F6N3O3S/c1-3-36(35)17-8-9-18-14(10-17)11-32(13(2)33)19(18)20(34)31-16-6-4-15(5-7-16)21(12-30,22(24,25)26)23(27,28)29/h4-10,19H,3,11H2,1-2H3,(H,31,34)/p+1
InChIKeyYEOINLMGHUHLBQ-UHFFFAOYSA-O
XLogP4.69
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 142495511?
The IUPAC name of CID 142495511 (CID 142495511) is not available.
What is the SMILES notation for CID 142495511?
The canonical SMILES for CID 142495511 is CC[SH+](=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(C#N)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of CID 142495511?
The InChIKey is YEOINLMGHUHLBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19F6N3O3S/c1-3-36(35)17-8-9-18-14(10-17)11-32(13(2)33)19(18)20(34)31-16-6-4-15(5-7-16)21(12-30,22(24,25)26)23(27,28)29/h4-10,19H,3,11H2,1-2H3,(H,31,34)/p+1.
What are the key properties of CID 142495511?
CID 142495511 has a molecular weight of 532.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142495511 is sourced from PubChem (CID 142495511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).