2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate

C18H19ClFNO6S — CID 91120957

IUPAC2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate
SMILESCC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OCCO)S(=O)(=O)CCOC2
InChIInChI=1S/C18H19ClFNO6S/c1-10-14(18(23)27-6-5-22)16(15-11(19)3-2-4-12(15)20)17-13(21-10)9-26-7-8-28(17,24)25/h2-4,14,16,22H,5-9H2,1H3
InChIKeyXEUVNRMUKIIPMN-UHFFFAOYSA-N
MW431.87 g/mol
LogP1.85
Rot. Bonds4

About 2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate

2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate (PubChem CID 91120957) has the molecular formula C18H19ClFNO6S and a molecular weight of 431.87 g/mol. Its IUPAC name is 2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate
PubChem CID91120957
Molecular FormulaC18H19ClFNO6S
Molecular Weight431.87 g/mol
Exact Mass431.06
IUPAC Name2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate
SMILESCC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OCCO)S(=O)(=O)CCOC2
InChIInChI=1S/C18H19ClFNO6S/c1-10-14(18(23)27-6-5-22)16(15-11(19)3-2-4-12(15)20)17-13(21-10)9-26-7-8-28(17,24)25/h2-4,14,16,22H,5-9H2,1H3
InChIKeyXEUVNRMUKIIPMN-UHFFFAOYSA-N
XLogP1.85
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate?
The IUPAC name of 2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate (CID 91120957) is 2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate?
The canonical SMILES for 2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate is CC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OCCO)S(=O)(=O)CCOC2.
What is the InChIKey of 2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate?
The InChIKey is XEUVNRMUKIIPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO6S/c1-10-14(18(23)27-6-5-22)16(15-11(19)3-2-4-12(15)20)17-13(21-10)9-26-7-8-28(17,24)25/h2-4,14,16,22H,5-9H2,1H3.
What are the key properties of 2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate?
2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate has a molecular weight of 431.87 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate is sourced from PubChem (CID 91120957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).