(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

C17H16N2O4S — CID 724890

IUPAC(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCCOc1ccc(-c2csc3ncn([C@H](C)C(=O)O)c(=O)c23)cc1
InChIInChI=1S/C17H16N2O4S/c1-3-23-12-6-4-11(5-7-12)13-8-24-15-14(13)16(20)19(9-18-15)10(2)17(21)22/h4-10H,3H2,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyFAJBZPAGJFAZIR-SNVBAGLBSA-N
MW344.39 g/mol
LogP3.17
Rot. Bonds5

About (2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 724890) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is (2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID724890
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCCOc1ccc(-c2csc3ncn([C@H](C)C(=O)O)c(=O)c23)cc1
InChIInChI=1S/C17H16N2O4S/c1-3-23-12-6-4-11(5-7-12)13-8-24-15-14(13)16(20)19(9-18-15)10(2)17(21)22/h4-10H,3H2,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyFAJBZPAGJFAZIR-SNVBAGLBSA-N
XLogP3.17
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5207784
butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5192021
2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylpropanamide
CID 4070073
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 1191475
(2S)-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 40842452
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
methyl 2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2920241
propan-2-yl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 3600213
methyl 2-[4-oxo-5-(4-propan-2-yloxyphenyl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4176515
2-ethoxyethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4991597
5-(4-ethoxyphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708384
propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 44636187

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of (2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 724890) is (2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for (2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is CCOc1ccc(-c2csc3ncn([C@H](C)C(=O)O)c(=O)c23)cc1.
What is the InChIKey of (2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is FAJBZPAGJFAZIR-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-3-23-12-6-4-11(5-7-12)13-8-24-15-14(13)16(20)19(9-18-15)10(2)17(21)22/h4-10H,3H2,1-2H3,(H,21,22)/t10-/m1/s1.
What are the key properties of (2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 344.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 724890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).