ethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate

C18H15ClFNO3S — CID 59702079

IUPACethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c2cc(C)sc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C18H15ClFNO3S/c1-3-24-18(23)14-15(19)13-7-10(2)25-17(13)21(16(14)22)9-11-5-4-6-12(20)8-11/h4-8H,3,9H2,1-2H3
InChIKeyZLZCMMZNMMLYIS-UHFFFAOYSA-N
MW379.84 g/mol
LogP4.39
Rot. Bonds4

About ethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate

ethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate (PubChem CID 59702079) has the molecular formula C18H15ClFNO3S and a molecular weight of 379.84 g/mol. Its IUPAC name is ethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate
PubChem CID59702079
Molecular FormulaC18H15ClFNO3S
Molecular Weight379.84 g/mol
Exact Mass379.04
IUPAC Nameethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c2cc(C)sc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C18H15ClFNO3S/c1-3-24-18(23)14-15(19)13-7-10(2)25-17(13)21(16(14)22)9-11-5-4-6-12(20)8-11/h4-8H,3,9H2,1-2H3
InChIKeyZLZCMMZNMMLYIS-UHFFFAOYSA-N
XLogP4.39
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate (CID 59702079) is ethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(Cl)c2cc(C)sc2n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of ethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is ZLZCMMZNMMLYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO3S/c1-3-24-18(23)14-15(19)13-7-10(2)25-17(13)21(16(14)22)9-11-5-4-6-12(20)8-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate?
ethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 379.84 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 59702079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).