3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid

C25H25ClN2O6S2 — CID 68835385

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(CC3CCCCC3)C(=O)Nc3ccsc3)c2)c1Cl
InChIInChI=1S/C25H25ClN2O6S2/c26-20-21(34-13-19(29)30)23(24(31)32)36-22(20)16-7-4-8-18(11-16)28(12-15-5-2-1-3-6-15)25(33)27-17-9-10-35-14-17/h4,7-11,14-15H,1-3,5-6,12-13H2,(H,27,33)(H,29,30)(H,31,32)
InChIKeyRSWKLDLWTVCDCG-UHFFFAOYSA-N
MW549.07 g/mol
LogP6.91
Rot. Bonds9

About 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835385) has the molecular formula C25H25ClN2O6S2 and a molecular weight of 549.07 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68835385
Molecular FormulaC25H25ClN2O6S2
Molecular Weight549.07 g/mol
Exact Mass548.08
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(CC3CCCCC3)C(=O)Nc3ccsc3)c2)c1Cl
InChIInChI=1S/C25H25ClN2O6S2/c26-20-21(34-13-19(29)30)23(24(31)32)36-22(20)16-7-4-8-18(11-16)28(12-15-5-2-1-3-6-15)25(33)27-17-9-10-35-14-17/h4,7-11,14-15H,1-3,5-6,12-13H2,(H,27,33)(H,29,30)(H,31,32)
InChIKeyRSWKLDLWTVCDCG-UHFFFAOYSA-N
XLogP6.91
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid (CID 68835385) is 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(N(CC3CCCCC3)C(=O)Nc3ccsc3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is RSWKLDLWTVCDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6S2/c26-20-21(34-13-19(29)30)23(24(31)32)36-22(20)16-7-4-8-18(11-16)28(12-15-5-2-1-3-6-15)25(33)27-17-9-10-35-14-17/h4,7-11,14-15H,1-3,5-6,12-13H2,(H,27,33)(H,29,30)(H,31,32).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 549.07 g/mol, XLogP of 6.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).