2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid

C19H16F3N3O3S2 — CID 4000672

IUPAC2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(SC(C)C(=O)Nc2cccc(C(F)(F)F)c2)c2c(C)c(C(=O)O)sc2n1
InChIInChI=1S/C19H16F3N3O3S2/c1-8-13-16(23-10(3)24-17(13)30-14(8)18(27)28)29-9(2)15(26)25-12-6-4-5-11(7-12)19(20,21)22/h4-7,9H,1-3H3,(H,25,26)(H,27,28)
InChIKeyHVSBWETXVCJPLJ-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.14
Rot. Bonds5

About 2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid

2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 4000672) has the molecular formula C19H16F3N3O3S2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID4000672
Molecular FormulaC19H16F3N3O3S2
Molecular Weight455.48 g/mol
Exact Mass455.06
IUPAC Name2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(SC(C)C(=O)Nc2cccc(C(F)(F)F)c2)c2c(C)c(C(=O)O)sc2n1
InChIInChI=1S/C19H16F3N3O3S2/c1-8-13-16(23-10(3)24-17(13)30-14(8)18(27)28)29-9(2)15(26)25-12-6-4-5-11(7-12)19(20,21)22/h4-7,9H,1-3H3,(H,25,26)(H,27,28)
InChIKeyHVSBWETXVCJPLJ-UHFFFAOYSA-N
XLogP5.14
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 4000672) is 2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1nc(SC(C)C(=O)Nc2cccc(C(F)(F)F)c2)c2c(C)c(C(=O)O)sc2n1.
What is the InChIKey of 2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is HVSBWETXVCJPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S2/c1-8-13-16(23-10(3)24-17(13)30-14(8)18(27)28)29-9(2)15(26)25-12-6-4-5-11(7-12)19(20,21)22/h4-7,9H,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid?
2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 455.48 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 4000672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).