8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

C18H14ClNO2S — CID 163424473

IUPAC8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
SMILESCc1ccc(-c2cc(-c3ccnc4c3OCCO4)cs2)c(Cl)c1
InChIInChI=1S/C18H14ClNO2S/c1-11-2-3-14(15(19)8-11)16-9-12(10-23-16)13-4-5-20-18-17(13)21-6-7-22-18/h2-5,8-10H,6-7H2,1H3
InChIKeyUBOWKICSMXVXMS-UHFFFAOYSA-N
MW343.84 g/mol
LogP5.21
Rot. Bonds2

About 8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine (PubChem CID 163424473) has the molecular formula C18H14ClNO2S and a molecular weight of 343.84 g/mol. Its IUPAC name is 8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine.

Molecular Properties

Compound Name8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
PubChem CID163424473
Molecular FormulaC18H14ClNO2S
Molecular Weight343.84 g/mol
Exact Mass343.04
IUPAC Name8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
SMILESCc1ccc(-c2cc(-c3ccnc4c3OCCO4)cs2)c(Cl)c1
InChIInChI=1S/C18H14ClNO2S/c1-11-2-3-14(15(19)8-11)16-9-12(10-23-16)13-4-5-20-18-17(13)21-6-7-22-18/h2-5,8-10H,6-7H2,1H3
InChIKeyUBOWKICSMXVXMS-UHFFFAOYSA-N
XLogP5.21
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.84
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine?
The IUPAC name of 8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine (CID 163424473) is 8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine.
What is the SMILES notation for 8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine?
The canonical SMILES for 8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine is Cc1ccc(-c2cc(-c3ccnc4c3OCCO4)cs2)c(Cl)c1.
What is the InChIKey of 8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine?
The InChIKey is UBOWKICSMXVXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2S/c1-11-2-3-14(15(19)8-11)16-9-12(10-23-16)13-4-5-20-18-17(13)21-6-7-22-18/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine?
8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine has a molecular weight of 343.84 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine is sourced from PubChem (CID 163424473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).