(3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate

C12H9Cl2NO2S — CID 51133716

IUPAC(3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCc2nc(Cl)ccc2Cl)s1
InChIInChI=1S/C12H9Cl2NO2S/c1-7-2-4-10(18-7)12(16)17-6-9-8(13)3-5-11(14)15-9/h2-5H,6H2,1H3
InChIKeyPGYDRFKQDAWTRA-UHFFFAOYSA-N
MW302.18 g/mol
LogP4.12
Rot. Bonds3

About (3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate

(3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate (PubChem CID 51133716) has the molecular formula C12H9Cl2NO2S and a molecular weight of 302.18 g/mol. Its IUPAC name is (3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate
PubChem CID51133716
Molecular FormulaC12H9Cl2NO2S
Molecular Weight302.18 g/mol
Exact Mass300.97
IUPAC Name(3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCc2nc(Cl)ccc2Cl)s1
InChIInChI=1S/C12H9Cl2NO2S/c1-7-2-4-10(18-7)12(16)17-6-9-8(13)3-5-11(14)15-9/h2-5H,6H2,1H3
InChIKeyPGYDRFKQDAWTRA-UHFFFAOYSA-N
XLogP4.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of (3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate (CID 51133716) is (3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for (3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for (3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCc2nc(Cl)ccc2Cl)s1.
What is the InChIKey of (3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate?
The InChIKey is PGYDRFKQDAWTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2S/c1-7-2-4-10(18-7)12(16)17-6-9-8(13)3-5-11(14)15-9/h2-5H,6H2,1H3.
What are the key properties of (3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate?
(3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate has a molecular weight of 302.18 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-pyridinyl)methyl 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 51133716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).