(2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid

C22H19N3O3S — CID 155524558

IUPAC(2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid
SMILESCCc1sc2ncnc(N[C@@H](C(=O)O)c3ccccc3)c2c1-c1cccc(O)c1
InChIInChI=1S/C22H19N3O3S/c1-2-16-17(14-9-6-10-15(26)11-14)18-20(23-12-24-21(18)29-16)25-19(22(27)28)13-7-4-3-5-8-13/h3-12,19,26H,2H2,1H3,(H,27,28)(H,23,24,25)/t19-/m1/s1
InChIKeyMCPILVZLIYPWER-LJQANCHMSA-N
MW405.48 g/mol
LogP4.86
Rot. Bonds6

About (2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid

(2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid (PubChem CID 155524558) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is (2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid
PubChem CID155524558
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name(2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid
SMILESCCc1sc2ncnc(N[C@@H](C(=O)O)c3ccccc3)c2c1-c1cccc(O)c1
InChIInChI=1S/C22H19N3O3S/c1-2-16-17(14-9-6-10-15(26)11-14)18-20(23-12-24-21(18)29-16)25-19(22(27)28)13-7-4-3-5-8-13/h3-12,19,26H,2H2,1H3,(H,27,28)(H,23,24,25)/t19-/m1/s1
InChIKeyMCPILVZLIYPWER-LJQANCHMSA-N
XLogP4.86
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid (CID 155524558) is (2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid is CCc1sc2ncnc(N[C@@H](C(=O)O)c3ccccc3)c2c1-c1cccc(O)c1.
What is the InChIKey of (2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid?
The InChIKey is MCPILVZLIYPWER-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-2-16-17(14-9-6-10-15(26)11-14)18-20(23-12-24-21(18)29-16)25-19(22(27)28)13-7-4-3-5-8-13/h3-12,19,26H,2H2,1H3,(H,27,28)(H,23,24,25)/t19-/m1/s1.
What are the key properties of (2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid?
(2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid has a molecular weight of 405.48 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid is sourced from PubChem (CID 155524558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).