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

C19H11Cl2F3N2O4S — CID 57423656

IUPAC3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1cc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H11Cl2F3N2O4S/c20-11-2-1-3-12(21)15(11)26-18(29)25-13-8-14(31-16(13)17(27)28)9-4-6-10(7-5-9)30-19(22,23)24/h1-8H,(H,27,28)(H2,25,26,29)
InChIKeyBXNIKHRKXVARPQ-UHFFFAOYSA-N
MW491.27 g/mol
LogP6.96
Rot. Bonds5

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

3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 57423656) has the molecular formula C19H11Cl2F3N2O4S and a molecular weight of 491.27 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
PubChem CID57423656
Molecular FormulaC19H11Cl2F3N2O4S
Molecular Weight491.27 g/mol
Exact Mass489.98
IUPAC Name3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1cc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H11Cl2F3N2O4S/c20-11-2-1-3-12(21)15(11)26-18(29)25-13-8-14(31-16(13)17(27)28)9-4-6-10(7-5-9)30-19(22,23)24/h1-8H,(H,27,28)(H2,25,26,29)
InChIKeyBXNIKHRKXVARPQ-UHFFFAOYSA-N
XLogP6.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.27
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 57423655
3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 53495055
3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 20775718
3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 53495057
(2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid
CID 57423524
5-(3,4-dichlorophenyl)-3-(propan-2-ylcarbamoylamino)thiophene-2-carboxylic acid
CID 71739952
2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carboxylic acid
CID 57423489
5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 2757211
2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid
CID 69435943
methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate
CID 58994773
3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 10226303
5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid
CID 71740079

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid (CID 57423656) is 3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid is O=C(Nc1cc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is BXNIKHRKXVARPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N2O4S/c20-11-2-1-3-12(21)15(11)26-18(29)25-13-8-14(31-16(13)17(27)28)9-4-6-10(7-5-9)30-19(22,23)24/h1-8H,(H,27,28)(H2,25,26,29).
What are the key properties of 3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 491.27 g/mol, XLogP of 6.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 57423656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).