(2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid

C19H18N4O2S — CID 138756809

IUPAC(2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESCCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H18N4O2S/c1-3-14-15(12-4-5-13-11(8-12)6-7-20-13)16-17(23-10(2)19(24)25)21-9-22-18(16)26-14/h4-10,20H,3H2,1-2H3,(H,24,25)(H,21,22,23)/t10-/m1/s1
InChIKeyQOISOOHIVJLDFS-SNVBAGLBSA-N
MW366.45 g/mol
LogP4.29
Rot. Bonds5

About (2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid

(2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 138756809) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is (2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
PubChem CID138756809
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name(2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESCCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H18N4O2S/c1-3-14-15(12-4-5-13-11(8-12)6-7-20-13)16-17(23-10(2)19(24)25)21-9-22-18(16)26-14/h4-10,20H,3H2,1-2H3,(H,24,25)(H,21,22,23)/t10-/m1/s1
InChIKeyQOISOOHIVJLDFS-SNVBAGLBSA-N
XLogP4.29
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid (CID 138756809) is (2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid is CCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1ccc2[nH]ccc2c1.
What is the InChIKey of (2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is QOISOOHIVJLDFS-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-3-14-15(12-4-5-13-11(8-12)6-7-20-13)16-17(23-10(2)19(24)25)21-9-22-18(16)26-14/h4-10,20H,3H2,1-2H3,(H,24,25)(H,21,22,23)/t10-/m1/s1.
What are the key properties of (2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
(2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 366.45 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-ethyl-5-(1H-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 138756809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).