4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid

C28H16ClF6NO4S — CID 11707099

IUPAC4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(OC(F)(F)F)cc2)c2sc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C28H16ClF6NO4S/c29-18-3-1-2-15(12-18)14-36-21-13-22(16-4-8-19(9-5-16)39-27(30,31)32)41-25(21)23(24(36)26(37)38)17-6-10-20(11-7-17)40-28(33,34)35/h1-13H,14H2,(H,37,38)
InChIKeyXISIUVDLVSSQSS-UHFFFAOYSA-N
MW611.95 g/mol
LogP9.23
Rot. Bonds7

About 4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid

4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 11707099) has the molecular formula C28H16ClF6NO4S and a molecular weight of 611.95 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID11707099
Molecular FormulaC28H16ClF6NO4S
Molecular Weight611.95 g/mol
Exact Mass611.04
IUPAC Name4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(OC(F)(F)F)cc2)c2sc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C28H16ClF6NO4S/c29-18-3-1-2-15(12-18)14-36-21-13-22(16-4-8-19(9-5-16)39-27(30,31)32)41-25(21)23(24(36)26(37)38)17-6-10-20(11-7-17)40-28(33,34)35/h1-13H,14H2,(H,37,38)
InChIKeyXISIUVDLVSSQSS-UHFFFAOYSA-N
XLogP9.23
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.95
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid (CID 11707099) is 4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid is O=C(O)c1c(-c2ccc(OC(F)(F)F)cc2)c2sc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is XISIUVDLVSSQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClF6NO4S/c29-18-3-1-2-15(12-18)14-36-21-13-22(16-4-8-19(9-5-16)39-27(30,31)32)41-25(21)23(24(36)26(37)38)17-6-10-20(11-7-17)40-28(33,34)35/h1-13H,14H2,(H,37,38).
What are the key properties of 4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 611.95 g/mol, XLogP of 9.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-2,6-bis[4-(trifluoromethoxy)phenyl]thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 11707099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).