3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid

C20H22ClNO5S — CID 68833443

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(CNC3CCCCC3)c2)c1Cl
InChIInChI=1S/C20H22ClNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-6-4-5-12(9-13)10-22-14-7-2-1-3-8-14/h4-6,9,14,22H,1-3,7-8,10-11H2,(H,23,24)(H,25,26)
InChIKeyVPKYTVGKRSPTSN-UHFFFAOYSA-N
MW423.92 g/mol
LogP4.65
Rot. Bonds8

About 3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 68833443) has the molecular formula C20H22ClNO5S and a molecular weight of 423.92 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid
PubChem CID68833443
Molecular FormulaC20H22ClNO5S
Molecular Weight423.92 g/mol
Exact Mass423.09
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(CNC3CCCCC3)c2)c1Cl
InChIInChI=1S/C20H22ClNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-6-4-5-12(9-13)10-22-14-7-2-1-3-8-14/h4-6,9,14,22H,1-3,7-8,10-11H2,(H,23,24)(H,25,26)
InChIKeyVPKYTVGKRSPTSN-UHFFFAOYSA-N
XLogP4.65
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid (CID 68833443) is 3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(CNC3CCCCC3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is VPKYTVGKRSPTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-6-4-5-12(9-13)10-22-14-7-2-1-3-8-14/h4-6,9,14,22H,1-3,7-8,10-11H2,(H,23,24)(H,25,26).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 423.92 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[(cyclohexylamino)methyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).