4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid

C24H15ClF4N2O4S — CID 90466140

IUPAC4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)c1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)cn2C(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C24H15ClF4N2O4S/c1-30(2)21(32)18-9-17-20(36-18)13(12-7-6-11(23(34)35)8-16(12)26)10-31(17)22(33)19-14(24(27,28)29)4-3-5-15(19)25/h3-10H,1-2H3,(H,34,35)
InChIKeyLHVPXMYMXZYYKC-UHFFFAOYSA-N
MW538.91 g/mol
LogP6.27
Rot. Bonds4

About 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid

4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid (PubChem CID 90466140) has the molecular formula C24H15ClF4N2O4S and a molecular weight of 538.91 g/mol. Its IUPAC name is 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid
PubChem CID90466140
Molecular FormulaC24H15ClF4N2O4S
Molecular Weight538.91 g/mol
Exact Mass538.04
IUPAC Name4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)c1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)cn2C(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C24H15ClF4N2O4S/c1-30(2)21(32)18-9-17-20(36-18)13(12-7-6-11(23(34)35)8-16(12)26)10-31(17)22(33)19-14(24(27,28)29)4-3-5-15(19)25/h3-10H,1-2H3,(H,34,35)
InChIKeyLHVPXMYMXZYYKC-UHFFFAOYSA-N
XLogP6.27
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.91
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid (CID 90466140) is 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid is CN(C)C(=O)c1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)cn2C(=O)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid?
The InChIKey is LHVPXMYMXZYYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF4N2O4S/c1-30(2)21(32)18-9-17-20(36-18)13(12-7-6-11(23(34)35)8-16(12)26)10-31(17)22(33)19-14(24(27,28)29)4-3-5-15(19)25/h3-10H,1-2H3,(H,34,35).
What are the key properties of 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid?
4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid has a molecular weight of 538.91 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-2-(dimethylcarbamoyl)thieno[3,2-b]pyrrol-6-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 90466140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).