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

C20H17Cl2NO3S — CID 69315588

IUPAC3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(-c2c(Cl)c(CCl)nc3sc4c(c23)CCC(C(=O)O)C4)cc1
InChIInChI=1S/C20H17Cl2NO3S/c1-26-12-5-2-10(3-6-12)16-17-13-7-4-11(20(24)25)8-15(13)27-19(17)23-14(9-21)18(16)22/h2-3,5-6,11H,4,7-9H2,1H3,(H,24,25)
InChIKeyAMWUMBCXLGUGFG-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.55
Rot. Bonds4

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

3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid (PubChem CID 69315588) has the molecular formula C20H17Cl2NO3S and a molecular weight of 422.33 g/mol. Its IUPAC name is 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
PubChem CID69315588
Molecular FormulaC20H17Cl2NO3S
Molecular Weight422.33 g/mol
Exact Mass421.03
IUPAC Name3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(-c2c(Cl)c(CCl)nc3sc4c(c23)CCC(C(=O)O)C4)cc1
InChIInChI=1S/C20H17Cl2NO3S/c1-26-12-5-2-10(3-6-12)16-17-13-7-4-11(20(24)25)8-15(13)27-19(17)23-14(9-21)18(16)22/h2-3,5-6,11H,4,7-9H2,1H3,(H,24,25)
InChIKeyAMWUMBCXLGUGFG-UHFFFAOYSA-N
XLogP5.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
The IUPAC name of 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid (CID 69315588) is 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
The canonical SMILES for 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid is COc1ccc(-c2c(Cl)c(CCl)nc3sc4c(c23)CCC(C(=O)O)C4)cc1.
What is the InChIKey of 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
The InChIKey is AMWUMBCXLGUGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S/c1-26-12-5-2-10(3-6-12)16-17-13-7-4-11(20(24)25)8-15(13)27-19(17)23-14(9-21)18(16)22/h2-3,5-6,11H,4,7-9H2,1H3,(H,24,25).
What are the key properties of 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid has a molecular weight of 422.33 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 69315588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).