ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate

C22H21Cl2NO3S — CID 59744322

IUPACethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)C1CCc2c(sc3nc(CCl)c(Cl)c(-c4ccc(OC)cc4)c23)C1
InChIInChI=1S/C22H21Cl2NO3S/c1-3-28-22(26)13-6-9-15-17(10-13)29-21-19(15)18(20(24)16(11-23)25-21)12-4-7-14(27-2)8-5-12/h4-5,7-8,13H,3,6,9-11H2,1-2H3
InChIKeyKRWHTXPUWZBLCA-UHFFFAOYSA-N
MW450.39 g/mol
LogP6.03
Rot. Bonds5

About ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate

ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate (PubChem CID 59744322) has the molecular formula C22H21Cl2NO3S and a molecular weight of 450.39 g/mol. Its IUPAC name is ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate
PubChem CID59744322
Molecular FormulaC22H21Cl2NO3S
Molecular Weight450.39 g/mol
Exact Mass449.06
IUPAC Nameethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)C1CCc2c(sc3nc(CCl)c(Cl)c(-c4ccc(OC)cc4)c23)C1
InChIInChI=1S/C22H21Cl2NO3S/c1-3-28-22(26)13-6-9-15-17(10-13)29-21-19(15)18(20(24)16(11-23)25-21)12-4-7-14(27-2)8-5-12/h4-5,7-8,13H,3,6,9-11H2,1-2H3
InChIKeyKRWHTXPUWZBLCA-UHFFFAOYSA-N
XLogP6.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate (CID 59744322) is ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate is CCOC(=O)C1CCc2c(sc3nc(CCl)c(Cl)c(-c4ccc(OC)cc4)c23)C1.
What is the InChIKey of ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate?
The InChIKey is KRWHTXPUWZBLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO3S/c1-3-28-22(26)13-6-9-15-17(10-13)29-21-19(15)18(20(24)16(11-23)25-21)12-4-7-14(27-2)8-5-12/h4-5,7-8,13H,3,6,9-11H2,1-2H3.
What are the key properties of ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate?
ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate has a molecular weight of 450.39 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 59744322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).