ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C23H20FN3O2S2 — CID 2484030

IUPACethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccccc3F)c2c1C
InChIInChI=1S/C23H20FN3O2S2/c1-3-29-23(28)20-14(2)19-21(25-17-12-8-7-11-16(17)24)26-18(27-22(19)31-20)13-30-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,25,26,27)
InChIKeyDZQJXXJASQOQRX-UHFFFAOYSA-N
MW453.56 g/mol
LogP6.35
Rot. Bonds7

About ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2484030) has the molecular formula C23H20FN3O2S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2484030
Molecular FormulaC23H20FN3O2S2
Molecular Weight453.56 g/mol
Exact Mass453.10
IUPAC Nameethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccccc3F)c2c1C
InChIInChI=1S/C23H20FN3O2S2/c1-3-29-23(28)20-14(2)19-21(25-17-12-8-7-11-16(17)24)26-18(27-22(19)31-20)13-30-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,25,26,27)
InChIKeyDZQJXXJASQOQRX-UHFFFAOYSA-N
XLogP6.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 31921844
ethyl 5-methyl-4-(N-methylanilino)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2087895
ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2084941
ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 124732807
ethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 129418903
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458677
ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 46658781
ethyl 4-amino-2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46693834
3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
CID 9280410
ethyl 4-amino-2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24557545
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 2484030) is ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3ccccc3F)c2c1C.
What is the InChIKey of ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DZQJXXJASQOQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S2/c1-3-29-23(28)20-14(2)19-21(25-17-12-8-7-11-16(17)24)26-18(27-22(19)31-20)13-30-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2484030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).