ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C16H22N4O2S — CID 171358741

IUPACethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N[C@H]3CCN(CC)C3)c2c1C
InChIInChI=1S/C16H22N4O2S/c1-4-20-7-6-11(8-20)19-14-12-10(3)13(16(21)22-5-2)23-15(12)18-9-17-14/h9,11H,4-8H2,1-3H3,(H,17,18,19)/t11-/m0/s1
InChIKeyPLEPSJGJESSGQG-NSHDSACASA-N
MW334.45 g/mol
LogP2.68
Rot. Bonds5

About ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 171358741) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID171358741
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Nameethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N[C@H]3CCN(CC)C3)c2c1C
InChIInChI=1S/C16H22N4O2S/c1-4-20-7-6-11(8-20)19-14-12-10(3)13(16(21)22-5-2)23-15(12)18-9-17-14/h9,11H,4-8H2,1-3H3,(H,17,18,19)/t11-/m0/s1
InChIKeyPLEPSJGJESSGQG-NSHDSACASA-N
XLogP2.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 171358741) is ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N[C@H]3CCN(CC)C3)c2c1C.
What is the InChIKey of ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PLEPSJGJESSGQG-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-4-20-7-6-11(8-20)19-14-12-10(3)13(16(21)22-5-2)23-15(12)18-9-17-14/h9,11H,4-8H2,1-3H3,(H,17,18,19)/t11-/m0/s1.
What are the key properties of ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 334.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 171358741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).