3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid

C20H13Cl2F3N2O5S — CID 57423655

IUPAC3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2cc(NC(=O)Nc3c(Cl)cc(OC(F)(F)F)cc3Cl)c(C(=O)O)s2)cc1
InChIInChI=1S/C20H13Cl2F3N2O5S/c1-31-10-4-2-9(3-5-10)15-8-14(17(33-15)18(28)29)26-19(30)27-16-12(21)6-11(7-13(16)22)32-20(23,24)25/h2-8H,1H3,(H,28,29)(H2,26,27,30)
InChIKeyDSDBGRLBKCWYAI-UHFFFAOYSA-N
MW521.30 g/mol
LogP6.97
Rot. Bonds6

About 3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid

3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 57423655) has the molecular formula C20H13Cl2F3N2O5S and a molecular weight of 521.30 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
PubChem CID57423655
Molecular FormulaC20H13Cl2F3N2O5S
Molecular Weight521.30 g/mol
Exact Mass519.99
IUPAC Name3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2cc(NC(=O)Nc3c(Cl)cc(OC(F)(F)F)cc3Cl)c(C(=O)O)s2)cc1
InChIInChI=1S/C20H13Cl2F3N2O5S/c1-31-10-4-2-9(3-5-10)15-8-14(17(33-15)18(28)29)26-19(30)27-16-12(21)6-11(7-13(16)22)32-20(23,24)25/h2-8H,1H3,(H,28,29)(H2,26,27,30)
InChIKeyDSDBGRLBKCWYAI-UHFFFAOYSA-N
XLogP6.97
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.30
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid (CID 57423655) is 3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid is COc1ccc(-c2cc(NC(=O)Nc3c(Cl)cc(OC(F)(F)F)cc3Cl)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is DSDBGRLBKCWYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O5S/c1-31-10-4-2-9(3-5-10)15-8-14(17(33-15)18(28)29)26-19(30)27-16-12(21)6-11(7-13(16)22)32-20(23,24)25/h2-8H,1H3,(H,28,29)(H2,26,27,30).
What are the key properties of 3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 521.30 g/mol, XLogP of 6.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 57423655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).