4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid

C19H15F2NO4S — CID 165401861

IUPAC4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CSC3)c(F)c2)c1
InChIInChI=1S/C19H15F2NO4S/c1-26-12-4-2-3-10(5-12)11-6-15(20)17(16(21)7-11)22-18(23)13-8-27-9-14(13)19(24)25/h2-7H,8-9H2,1H3,(H,22,23)(H,24,25)/i1D3
InChIKeyZSKATZDAMIZYNB-FIBGUPNXSA-N
MW394.41 g/mol
LogP3.71
Rot. Bonds6

About 4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid

4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid (PubChem CID 165401861) has the molecular formula C19H15F2NO4S and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
PubChem CID165401861
Molecular FormulaC19H15F2NO4S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Name4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CSC3)c(F)c2)c1
InChIInChI=1S/C19H15F2NO4S/c1-26-12-4-2-3-10(5-12)11-6-15(20)17(16(21)7-11)22-18(23)13-8-27-9-14(13)19(24)25/h2-7H,8-9H2,1H3,(H,22,23)(H,24,25)/i1D3
InChIKeyZSKATZDAMIZYNB-FIBGUPNXSA-N
XLogP3.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide
CID 176646698
2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 171736182
2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid
CID 170566729
2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid
CID 170566727
3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid
CID 175972946
3-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
CID 171736148
2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid
CID 22042535
3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide
CID 175921146
calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate
CID 164512938
2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid
CID 159110661
carbanide;[2,6-difluoro-4-(3-methoxyphenyl)phenyl]azanium
CID 158254960
2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid
CID 158060070

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid?
The IUPAC name of 4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid (CID 165401861) is 4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid.
What is the SMILES notation for 4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid?
The canonical SMILES for 4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid is [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CSC3)c(F)c2)c1.
What is the InChIKey of 4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid?
The InChIKey is ZSKATZDAMIZYNB-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H15F2NO4S/c1-26-12-4-2-3-10(5-12)11-6-15(20)17(16(21)7-11)22-18(23)13-8-27-9-14(13)19(24)25/h2-7H,8-9H2,1H3,(H,22,23)(H,24,25)/i1D3.
What are the key properties of 4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid?
4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid has a molecular weight of 394.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid is sourced from PubChem (CID 165401861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).