3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid

C21H17ClN2O7S — CID 68835111

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCN1ON=C2C=CC(COc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4Cl)c3)=CC21
InChIInChI=1S/C21H17ClN2O7S/c1-24-15-7-11(5-6-14(15)23-31-24)9-29-13-4-2-3-12(8-13)19-17(22)18(30-10-16(25)26)20(32-19)21(27)28/h2-8,15H,9-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyDLSURPTUSLLHCQ-UHFFFAOYSA-N
MW476.89 g/mol
LogP3.71
Rot. Bonds8

About 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835111) has the molecular formula C21H17ClN2O7S and a molecular weight of 476.89 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid
PubChem CID68835111
Molecular FormulaC21H17ClN2O7S
Molecular Weight476.89 g/mol
Exact Mass476.04
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCN1ON=C2C=CC(COc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4Cl)c3)=CC21
InChIInChI=1S/C21H17ClN2O7S/c1-24-15-7-11(5-6-14(15)23-31-24)9-29-13-4-2-3-12(8-13)19-17(22)18(30-10-16(25)26)20(32-19)21(27)28/h2-8,15H,9-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyDLSURPTUSLLHCQ-UHFFFAOYSA-N
XLogP3.71
TPSA117.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid (CID 68835111) is 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid is CN1ON=C2C=CC(COc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4Cl)c3)=CC21.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The InChIKey is DLSURPTUSLLHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O7S/c1-24-15-7-11(5-6-14(15)23-31-24)9-29-13-4-2-3-12(8-13)19-17(22)18(30-10-16(25)26)20(32-19)21(27)28/h2-8,15H,9-10H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 476.89 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methyl-7aH-2,1,3-benzoxadiazol-6-yl)methoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).