2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

C25H22N4O2S — CID 135340356

IUPAC2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESCCc1sc2ncnc(NC(Cc3ccccc3)C(=O)O)c2c1-c1cccc2cc[nH]c12
InChIInChI=1S/C25H22N4O2S/c1-2-19-20(17-10-6-9-16-11-12-26-22(16)17)21-23(27-14-28-24(21)32-19)29-18(25(30)31)13-15-7-4-3-5-8-15/h3-12,14,18,26H,2,13H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyJQMULXQGJQRTIO-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.51
Rot. Bonds7

About 2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 135340356) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID135340356
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESCCc1sc2ncnc(NC(Cc3ccccc3)C(=O)O)c2c1-c1cccc2cc[nH]c12
InChIInChI=1S/C25H22N4O2S/c1-2-19-20(17-10-6-9-16-11-12-26-22(16)17)21-23(27-14-28-24(21)32-19)29-18(25(30)31)13-15-7-4-3-5-8-15/h3-12,14,18,26H,2,13H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyJQMULXQGJQRTIO-UHFFFAOYSA-N
XLogP5.51
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (CID 135340356) is 2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is CCc1sc2ncnc(NC(Cc3ccccc3)C(=O)O)c2c1-c1cccc2cc[nH]c12.
What is the InChIKey of 2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is JQMULXQGJQRTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-2-19-20(17-10-6-9-16-11-12-26-22(16)17)21-23(27-14-28-24(21)32-19)29-18(25(30)31)13-15-7-4-3-5-8-15/h3-12,14,18,26H,2,13H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 442.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 135340356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).