3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid

C27H25ClN2O8S — CID 68834911

IUPAC3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C(=O)Nc3ccc(C(=O)O)cc3)C3CCCCC3)c2)c1Cl
InChIInChI=1S/C27H25ClN2O8S/c28-21-22(38-14-20(31)32)24(26(35)36)39-23(21)16-5-4-8-19(13-16)30(18-6-2-1-3-7-18)27(37)29-17-11-9-15(10-12-17)25(33)34/h4-5,8-13,18H,1-3,6-7,14H2,(H,29,37)(H,31,32)(H,33,34)(H,35,36)
InChIKeyABRZIFLNRNRMRB-UHFFFAOYSA-N
MW573.02 g/mol
LogP6.30
Rot. Bonds9

About 3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid

3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid (PubChem CID 68834911) has the molecular formula C27H25ClN2O8S and a molecular weight of 573.02 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid
PubChem CID68834911
Molecular FormulaC27H25ClN2O8S
Molecular Weight573.02 g/mol
Exact Mass572.10
IUPAC Name3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C(=O)Nc3ccc(C(=O)O)cc3)C3CCCCC3)c2)c1Cl
InChIInChI=1S/C27H25ClN2O8S/c28-21-22(38-14-20(31)32)24(26(35)36)39-23(21)16-5-4-8-19(13-16)30(18-6-2-1-3-7-18)27(37)29-17-11-9-15(10-12-17)25(33)34/h4-5,8-13,18H,1-3,6-7,14H2,(H,29,37)(H,31,32)(H,33,34)(H,35,36)
InChIKeyABRZIFLNRNRMRB-UHFFFAOYSA-N
XLogP6.30
TPSA153.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid (CID 68834911) is 3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C(=O)Nc3ccc(C(=O)O)cc3)C3CCCCC3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid?
The InChIKey is ABRZIFLNRNRMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O8S/c28-21-22(38-14-20(31)32)24(26(35)36)39-23(21)16-5-4-8-19(13-16)30(18-6-2-1-3-7-18)27(37)29-17-11-9-15(10-12-17)25(33)34/h4-5,8-13,18H,1-3,6-7,14H2,(H,29,37)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid?
3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid has a molecular weight of 573.02 g/mol, XLogP of 6.30, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 68834911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).