4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid

C20H14FNO6S — CID 23647307

IUPAC4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid
SMILESCOc1cccc(-c2ccc(NC(=O)c3csc(C(=O)O)c3C(=O)O)c(F)c2)c1
InChIInChI=1S/C20H14FNO6S/c1-28-12-4-2-3-10(7-12)11-5-6-15(14(21)8-11)22-18(23)13-9-29-17(20(26)27)16(13)19(24)25/h2-9H,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyVVULBFYHKBZWEH-UHFFFAOYSA-N
MW415.40 g/mol
LogP4.21
Rot. Bonds6

About 4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid

4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid (PubChem CID 23647307) has the molecular formula C20H14FNO6S and a molecular weight of 415.40 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid
PubChem CID23647307
Molecular FormulaC20H14FNO6S
Molecular Weight415.40 g/mol
Exact Mass415.05
IUPAC Name4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid
SMILESCOc1cccc(-c2ccc(NC(=O)c3csc(C(=O)O)c3C(=O)O)c(F)c2)c1
InChIInChI=1S/C20H14FNO6S/c1-28-12-4-2-3-10(7-12)11-5-6-15(14(21)8-11)22-18(23)13-9-29-17(20(26)27)16(13)19(24)25/h2-9H,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyVVULBFYHKBZWEH-UHFFFAOYSA-N
XLogP4.21
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid with MolForge

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Related Compounds

3-({[3,5-Difluoro-3'-(trifluoromethoxy)biphenyl-4-YL]amino}carbonyl)thiophene-2-carboxylic acid
CID 15942658
3-{[2,3,5,6-Tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl}thiophene-2-carboxylic acid
CID 11524688
3-{[(3-Fluoro-3'-methoxybiphenyl-4-YL)amino]carbonyl}thiophene-2-carboxylic acid
CID 15942657
3-((2,3,5,6-Tetrafluoro-3'-(trifluoromethoxy)biphenyl-4-yl)carbamoyl)thiophene-2-carboxylic acid
CID 46200812
3-{[4-(3-Ethoxyphenyl)-2,6-difluorophenyl]carbamoyl}thiophene-2-carboxylic acid
CID 23647299
3-{[4-(2-Ethoxyphenyl)-2,6-difluorophenyl]carbamoyl}thiophene-2-carboxylic acid
CID 23647300
3-{[3-Chloro-4-(2-methoxyphenyl)phenyl]carbamoyl}thiophene-2-carboxylic acid
CID 23647301
4-{[4-(2-Ethoxyphenyl)-2,6-difluorophenyl]carbamoyl}thiophene-3-carboxylic acid
CID 23647303
4-({2,6-Difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)thiophene-3-carboxylic acid
CID 23647304
3-{[2-Fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}thiophene-2,4-dicarboxylic acid
CID 23647305
3-{[2-Fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}thiophene-2,5-dicarboxylic acid
CID 23647306
4-[[2-Fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
CID 44403235

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid?
The IUPAC name of 4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid (CID 23647307) is 4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid.
What is the SMILES notation for 4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid?
The canonical SMILES for 4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid is COc1cccc(-c2ccc(NC(=O)c3csc(C(=O)O)c3C(=O)O)c(F)c2)c1.
What is the InChIKey of 4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid?
The InChIKey is VVULBFYHKBZWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO6S/c1-28-12-4-2-3-10(7-12)11-5-6-15(14(21)8-11)22-18(23)13-9-29-17(20(26)27)16(13)19(24)25/h2-9H,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid?
4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid has a molecular weight of 415.40 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2,3-dicarboxylic acid is sourced from PubChem (CID 23647307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).