3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid

C14H10FN3O2S — CID 102685977

IUPAC3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1csc2c(Nc3ccc(C(=O)O)cc3F)ncnc12
InChIInChI=1S/C14H10FN3O2S/c1-7-5-21-12-11(7)16-6-17-13(12)18-10-3-2-8(14(19)20)4-9(10)15/h2-6H,1H3,(H,19,20)(H,16,17,18)
InChIKeyCEXWTXVCUQVBEC-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.58
Rot. Bonds3

About 3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid

3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 102685977) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID102685977
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1csc2c(Nc3ccc(C(=O)O)cc3F)ncnc12
InChIInChI=1S/C14H10FN3O2S/c1-7-5-21-12-11(7)16-6-17-13(12)18-10-3-2-8(14(19)20)4-9(10)15/h2-6H,1H3,(H,19,20)(H,16,17,18)
InChIKeyCEXWTXVCUQVBEC-UHFFFAOYSA-N
XLogP3.58
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid
CID 63187651
3-fluoro-4-(4-methylanilino)benzoic acid
CID 82294597
4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid
CID 82306613
3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid
CID 104729532
N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 24765447
4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid
CID 63187864
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
4-[(3-chlorothiophene-2-carbonyl)amino]-3-fluorobenzoic acid
CID 80644550
N-methyl-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propanamide
CID 102686363
7-methyl-N-(2,2,3,3-tetramethylcyclopropyl)thieno[3,2-d]pyrimidin-4-amine
CID 102686575
2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]-2-phenylpropan-1-ol
CID 102686736
N-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]benzamide
CID 172898892

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid (CID 102685977) is 3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid is Cc1csc2c(Nc3ccc(C(=O)O)cc3F)ncnc12.
What is the InChIKey of 3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is CEXWTXVCUQVBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c1-7-5-21-12-11(7)16-6-17-13(12)18-10-3-2-8(14(19)20)4-9(10)15/h2-6H,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid?
3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 303.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 102685977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).