4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C15H12FN3O2S — CID 118242667

IUPAC4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1cc(F)ccc1Nc1ncnc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C15H12FN3O2S/c1-7-5-9(16)3-4-10(7)19-13-11-8(2)12(15(20)21)22-14(11)18-6-17-13/h3-6H,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyZGSDVEBXWRCHHZ-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.89
Rot. Bonds3

About 4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 118242667) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID118242667
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1cc(F)ccc1Nc1ncnc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C15H12FN3O2S/c1-7-5-9(16)3-4-10(7)19-13-11-8(2)12(15(20)21)22-14(11)18-6-17-13/h3-6H,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyZGSDVEBXWRCHHZ-UHFFFAOYSA-N
XLogP3.89
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoic acid
CID 2384232
Ethyl 4-anilino-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 16187904
Methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate
CID 2453988
5-Methyl-4-(Methylamino)-2-(2-Phenylethyl)thieno[2,3-D]pyrimidine-6-Carboxylic Acid
CID 124201650
3-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 693084
3-[(5-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid hydrochloride
CID 709210
Ethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 733570
2-[[2-(7-Thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoic acid
CID 1180754
4-[[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1189380
3-[[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1189381
4-[[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1191479
4-(4-Benzylpiperidino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 1478199

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 118242667) is 4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1cc(F)ccc1Nc1ncnc2sc(C(=O)O)c(C)c12.
What is the InChIKey of 4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ZGSDVEBXWRCHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c1-7-5-9(16)3-4-10(7)19-13-11-8(2)12(15(20)21)22-14(11)18-6-17-13/h3-6H,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 118242667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).