3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid

C25H22ClF3N2O6S — CID 68832631

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCC(C)NC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1
InChIInChI=1S/C25H22ClF3N2O6S/c1-13(2)30-24(36)31(11-14-6-8-16(9-7-14)25(27,28)29)17-5-3-4-15(10-17)21-19(26)20(37-12-18(32)33)22(38-21)23(34)35/h3-10,13H,11-12H2,1-2H3,(H,30,36)(H,32,33)(H,34,35)
InChIKeyCXNAWLFUNFBKMA-UHFFFAOYSA-N
MW570.97 g/mol
LogP6.37
Rot. Bonds9

About 3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68832631) has the molecular formula C25H22ClF3N2O6S and a molecular weight of 570.97 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68832631
Molecular FormulaC25H22ClF3N2O6S
Molecular Weight570.97 g/mol
Exact Mass570.08
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCC(C)NC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1
InChIInChI=1S/C25H22ClF3N2O6S/c1-13(2)30-24(36)31(11-14-6-8-16(9-7-14)25(27,28)29)17-5-3-4-15(10-17)21-19(26)20(37-12-18(32)33)22(38-21)23(34)35/h3-10,13H,11-12H2,1-2H3,(H,30,36)(H,32,33)(H,34,35)
InChIKeyCXNAWLFUNFBKMA-UHFFFAOYSA-N
XLogP6.37
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.97
LogP ≤ 56.37
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-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid (CID 68832631) is 3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid is CC(C)NC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is CXNAWLFUNFBKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O6S/c1-13(2)30-24(36)31(11-14-6-8-16(9-7-14)25(27,28)29)17-5-3-4-15(10-17)21-19(26)20(37-12-18(32)33)22(38-21)23(34)35/h3-10,13H,11-12H2,1-2H3,(H,30,36)(H,32,33)(H,34,35).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 570.97 g/mol, XLogP of 6.37, 9 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-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68832631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).