lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride

C21H16FLiN2O3S — CID 173035347

IUPAClithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride
SMILESCc1cc(Nc2c(C(=O)O)sc3c2ccc(=O)n3-c2ccccc2)ccc1F.[H-].[Li+]
InChIInChI=1S/C21H15FN2O3S.Li.H/c1-12-11-13(7-9-16(12)22)23-18-15-8-10-17(25)24(14-5-3-2-4-6-14)20(15)28-19(18)21(26)27;;/h2-11,23H,1H3,(H,26,27);;/q;+1;-1
InChIKeyDHPSYUSXQYFAAY-UHFFFAOYSA-N
MW402.38 g/mol
LogP2.06
Rot. Bonds4

About lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride

lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride (PubChem CID 173035347) has the molecular formula C21H16FLiN2O3S and a molecular weight of 402.38 g/mol. Its IUPAC name is lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride.

Molecular Properties

Compound Namelithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride
PubChem CID173035347
Molecular FormulaC21H16FLiN2O3S
Molecular Weight402.38 g/mol
Exact Mass402.10
IUPAC Namelithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride
SMILESCc1cc(Nc2c(C(=O)O)sc3c2ccc(=O)n3-c2ccccc2)ccc1F.[H-].[Li+]
InChIInChI=1S/C21H15FN2O3S.Li.H/c1-12-11-13(7-9-16(12)22)23-18-15-8-10-17(25)24(14-5-3-2-4-6-14)20(15)28-19(18)21(26)27;;/h2-11,23H,1H3,(H,26,27);;/q;+1;-1
InChIKeyDHPSYUSXQYFAAY-UHFFFAOYSA-N
XLogP2.06
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride?
The IUPAC name of lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride (CID 173035347) is lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride.
What is the SMILES notation for lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride?
The canonical SMILES for lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride is Cc1cc(Nc2c(C(=O)O)sc3c2ccc(=O)n3-c2ccccc2)ccc1F.[H-].[Li+].
What is the InChIKey of lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride?
The InChIKey is DHPSYUSXQYFAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S.Li.H/c1-12-11-13(7-9-16(12)22)23-18-15-8-10-17(25)24(14-5-3-2-4-6-14)20(15)28-19(18)21(26)27;;/h2-11,23H,1H3,(H,26,27);;/q;+1;-1.
What are the key properties of lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride?
lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride has a molecular weight of 402.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride is sourced from PubChem (CID 173035347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).