2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C16H12Cl2N2O5S — CID 19606018

IUPAC2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCOC(=O)N(C(=O)CSc1ncccc1C(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2N2O5S/c1-25-16(24)20(11-6-9(17)5-10(18)7-11)13(21)8-26-14-12(15(22)23)3-2-4-19-14/h2-7H,8H2,1H3,(H,22,23)
InChIKeyJYKWIJRUJNGWQZ-UHFFFAOYSA-N
MW415.25 g/mol
LogP3.98
Rot. Bonds5

About 2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 19606018) has the molecular formula C16H12Cl2N2O5S and a molecular weight of 415.25 g/mol. Its IUPAC name is 2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID19606018
Molecular FormulaC16H12Cl2N2O5S
Molecular Weight415.25 g/mol
Exact Mass413.98
IUPAC Name2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCOC(=O)N(C(=O)CSc1ncccc1C(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2N2O5S/c1-25-16(24)20(11-6-9(17)5-10(18)7-11)13(21)8-26-14-12(15(22)23)3-2-4-19-14/h2-7H,8H2,1H3,(H,22,23)
InChIKeyJYKWIJRUJNGWQZ-UHFFFAOYSA-N
XLogP3.98
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 19606018) is 2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is COC(=O)N(C(=O)CSc1ncccc1C(=O)O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is JYKWIJRUJNGWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O5S/c1-25-16(24)20(11-6-9(17)5-10(18)7-11)13(21)8-26-14-12(15(22)23)3-2-4-19-14/h2-7H,8H2,1H3,(H,22,23).
What are the key properties of 2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 415.25 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 19606018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).