2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile

C19H13Cl2N3OS — CID 142371075

IUPAC2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile
SMILESCOc1ccc(Cl)c(SNc2ccc(-c3ccc(C#N)c(Cl)n3)cc2)c1
InChIInChI=1S/C19H13Cl2N3OS/c1-25-15-7-8-16(20)18(10-15)26-24-14-5-2-12(3-6-14)17-9-4-13(11-22)19(21)23-17/h2-10,24H,1H3
InChIKeyHHEROHAEMTWFJZ-UHFFFAOYSA-N
MW402.31 g/mol
LogP6.05
Rot. Bonds5

About 2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile

2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile (PubChem CID 142371075) has the molecular formula C19H13Cl2N3OS and a molecular weight of 402.31 g/mol. Its IUPAC name is 2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile
PubChem CID142371075
Molecular FormulaC19H13Cl2N3OS
Molecular Weight402.31 g/mol
Exact Mass401.02
IUPAC Name2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile
SMILESCOc1ccc(Cl)c(SNc2ccc(-c3ccc(C#N)c(Cl)n3)cc2)c1
InChIInChI=1S/C19H13Cl2N3OS/c1-25-15-7-8-16(20)18(10-15)26-24-14-5-2-12(3-6-14)17-9-4-13(11-22)19(21)23-17/h2-10,24H,1H3
InChIKeyHHEROHAEMTWFJZ-UHFFFAOYSA-N
XLogP6.05
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.31
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile (CID 142371075) is 2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile is COc1ccc(Cl)c(SNc2ccc(-c3ccc(C#N)c(Cl)n3)cc2)c1.
What is the InChIKey of 2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile?
The InChIKey is HHEROHAEMTWFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3OS/c1-25-15-7-8-16(20)18(10-15)26-24-14-5-2-12(3-6-14)17-9-4-13(11-22)19(21)23-17/h2-10,24H,1H3.
What are the key properties of 2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile?
2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile has a molecular weight of 402.31 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[(2-chloro-5-methoxyphenyl)sulfanylamino]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 142371075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).