(2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C23H24FN5O5S — CID 67390130

IUPAC(2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCC(=O)N[C@H]1CC[C@H](Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)OCC(N)=O)c(C)c23)C1
InChIInChI=1S/C23H24FN5O5S/c1-11-19-21(26-10-27-22(19)35-20(11)23(32)33-9-18(25)31)29-16-6-3-13(24)7-17(16)34-15-5-4-14(8-15)28-12(2)30/h3,6-7,10,14-15H,4-5,8-9H2,1-2H3,(H2,25,31)(H,28,30)(H,26,27,29)/t14-,15-/m0/s1
InChIKeyORWOFCOBCYUJOD-GJZGRUSLSA-N
MW501.54 g/mol
LogP2.96
Rot. Bonds8

About (2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

(2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 67390130) has the molecular formula C23H24FN5O5S and a molecular weight of 501.54 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID67390130
Molecular FormulaC23H24FN5O5S
Molecular Weight501.54 g/mol
Exact Mass501.15
IUPAC Name(2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCC(=O)N[C@H]1CC[C@H](Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)OCC(N)=O)c(C)c23)C1
InChIInChI=1S/C23H24FN5O5S/c1-11-19-21(26-10-27-22(19)35-20(11)23(32)33-9-18(25)31)29-16-6-3-13(24)7-17(16)34-15-5-4-14(8-15)28-12(2)30/h3,6-7,10,14-15H,4-5,8-9H2,1-2H3,(H2,25,31)(H,28,30)(H,26,27,29)/t14-,15-/m0/s1
InChIKeyORWOFCOBCYUJOD-GJZGRUSLSA-N
XLogP2.96
TPSA145.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 67390130) is (2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CC(=O)N[C@H]1CC[C@H](Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)OCC(N)=O)c(C)c23)C1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ORWOFCOBCYUJOD-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H24FN5O5S/c1-11-19-21(26-10-27-22(19)35-20(11)23(32)33-9-18(25)31)29-16-6-3-13(24)7-17(16)34-15-5-4-14(8-15)28-12(2)30/h3,6-7,10,14-15H,4-5,8-9H2,1-2H3,(H2,25,31)(H,28,30)(H,26,27,29)/t14-,15-/m0/s1.
What are the key properties of (2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
(2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 501.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 67390130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).