(3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate

C18H11ClN2O2S — CID 138858207

IUPAC(3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate
SMILESCc1cc(-c2cccs2)nc(OC(=O)c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C18H11ClN2O2S/c1-11-9-15(16-3-2-8-24-16)21-17(14(11)10-20)23-18(22)12-4-6-13(19)7-5-12/h2-9H,1H3
InChIKeyNMVVMPPINNRRNH-UHFFFAOYSA-N
MW354.82 g/mol
LogP4.86
Rot. Bonds3

About (3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate

(3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate (PubChem CID 138858207) has the molecular formula C18H11ClN2O2S and a molecular weight of 354.82 g/mol. Its IUPAC name is (3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate.

Molecular Properties

Compound Name(3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate
PubChem CID138858207
Molecular FormulaC18H11ClN2O2S
Molecular Weight354.82 g/mol
Exact Mass354.02
IUPAC Name(3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate
SMILESCc1cc(-c2cccs2)nc(OC(=O)c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C18H11ClN2O2S/c1-11-9-15(16-3-2-8-24-16)21-17(14(11)10-20)23-18(22)12-4-6-13(19)7-5-12/h2-9H,1H3
InChIKeyNMVVMPPINNRRNH-UHFFFAOYSA-N
XLogP4.86
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate?
The IUPAC name of (3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate (CID 138858207) is (3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate.
What is the SMILES notation for (3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate?
The canonical SMILES for (3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate is Cc1cc(-c2cccs2)nc(OC(=O)c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of (3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate?
The InChIKey is NMVVMPPINNRRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O2S/c1-11-9-15(16-3-2-8-24-16)21-17(14(11)10-20)23-18(22)12-4-6-13(19)7-5-12/h2-9H,1H3.
What are the key properties of (3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate?
(3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate has a molecular weight of 354.82 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate is sourced from PubChem (CID 138858207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).