(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C19H15ClN4O2S2 — CID 55404515

IUPAC(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCc3csc(-c4ccsc4)n3)n2)n1
InChIInChI=1S/C19H15ClN4O2S2/c1-11-7-12(2)24(23-11)16-4-3-15(20)17(22-16)19(25)26-8-14-10-28-18(21-14)13-5-6-27-9-13/h3-7,9-10H,8H2,1-2H3
InChIKeyDVHITIMTXGZGSR-UHFFFAOYSA-N
MW430.94 g/mol
LogP5.08
Rot. Bonds5

About (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55404515) has the molecular formula C19H15ClN4O2S2 and a molecular weight of 430.94 g/mol. Its IUPAC name is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55404515
Molecular FormulaC19H15ClN4O2S2
Molecular Weight430.94 g/mol
Exact Mass430.03
IUPAC Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCc3csc(-c4ccsc4)n3)n2)n1
InChIInChI=1S/C19H15ClN4O2S2/c1-11-7-12(2)24(23-11)16-4-3-15(20)17(22-16)19(25)26-8-14-10-28-18(21-14)13-5-6-27-9-13/h3-7,9-10H,8H2,1-2H3
InChIKeyDVHITIMTXGZGSR-UHFFFAOYSA-N
XLogP5.08
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55404515) is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCc3csc(-c4ccsc4)n3)n2)n1.
What is the InChIKey of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is DVHITIMTXGZGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S2/c1-11-7-12(2)24(23-11)16-4-3-15(20)17(22-16)19(25)26-8-14-10-28-18(21-14)13-5-6-27-9-13/h3-7,9-10H,8H2,1-2H3.
What are the key properties of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 430.94 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55404515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).