2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid

C21H18F2N2O4S — CID 67083788

IUPAC2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccccc3C(=O)O)s2)c(F)c1
InChIInChI=1S/C21H18F2N2O4S/c1-21(2,29)10-7-13(22)17(14(23)8-10)16-9-12(18(24)26)19(30-16)25-15-6-4-3-5-11(15)20(27)28/h3-9,25,29H,1-2H3,(H2,24,26)(H,27,28)
InChIKeyQUBCENZEGMSSQS-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.46
Rot. Bonds6

About 2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid

2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid (PubChem CID 67083788) has the molecular formula C21H18F2N2O4S and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid
PubChem CID67083788
Molecular FormulaC21H18F2N2O4S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccccc3C(=O)O)s2)c(F)c1
InChIInChI=1S/C21H18F2N2O4S/c1-21(2,29)10-7-13(22)17(14(23)8-10)16-9-12(18(24)26)19(30-16)25-15-6-4-3-5-11(15)20(27)28/h3-9,25,29H,1-2H3,(H2,24,26)(H,27,28)
InChIKeyQUBCENZEGMSSQS-UHFFFAOYSA-N
XLogP4.46
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59526073
methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate
CID 58256460
2-amino-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide;methylcarbamic acid
CID 157190050
N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide
CID 70869781
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide
CID 44608312
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide
CID 44555293
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide
CID 44608156
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide
CID 59526402
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525928
[1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazol-4-yl]methylcarbamic acid
CID 70869705
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68670939
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59526075

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid (CID 67083788) is 2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccccc3C(=O)O)s2)c(F)c1.
What is the InChIKey of 2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid?
The InChIKey is QUBCENZEGMSSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4S/c1-21(2,29)10-7-13(22)17(14(23)8-10)16-9-12(18(24)26)19(30-16)25-15-6-4-3-5-11(15)20(27)28/h3-9,25,29H,1-2H3,(H2,24,26)(H,27,28).
What are the key properties of 2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid?
2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid has a molecular weight of 432.45 g/mol, XLogP of 4.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid is sourced from PubChem (CID 67083788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).