2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid

C30H36N2O7S — CID 122607365

IUPAC2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid
SMILESCOCc1ccccc1[C@H](CN1CC(C(C)(C)C(=O)O)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
InChIInChI=1S/C30H36N2O7S/c1-18-24-25(33)22(30(2,3)29(34)35)15-32(28(24)40-26(18)27-31-11-14-38-27)16-23(39-20-9-12-37-13-10-20)21-8-6-5-7-19(21)17-36-4/h5-8,11,14,20,22-23H,9-10,12-13,15-17H2,1-4H3,(H,34,35)/t22?,23-/m0/s1
InChIKeyGZEHQXNDBFCORT-WCSIJFPASA-N
MW568.69 g/mol
LogP5.52
Rot. Bonds10

About 2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid

2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid (PubChem CID 122607365) has the molecular formula C30H36N2O7S and a molecular weight of 568.69 g/mol. Its IUPAC name is 2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid
PubChem CID122607365
Molecular FormulaC30H36N2O7S
Molecular Weight568.69 g/mol
Exact Mass568.22
IUPAC Name2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid
SMILESCOCc1ccccc1[C@H](CN1CC(C(C)(C)C(=O)O)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
InChIInChI=1S/C30H36N2O7S/c1-18-24-25(33)22(30(2,3)29(34)35)15-32(28(24)40-26(18)27-31-11-14-38-27)16-23(39-20-9-12-37-13-10-20)21-8-6-5-7-19(21)17-36-4/h5-8,11,14,20,22-23H,9-10,12-13,15-17H2,1-4H3,(H,34,35)/t22?,23-/m0/s1
InChIKeyGZEHQXNDBFCORT-WCSIJFPASA-N
XLogP5.52
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid (CID 122607365) is 2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid is COCc1ccccc1[C@H](CN1CC(C(C)(C)C(=O)O)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1.
What is the InChIKey of 2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid?
The InChIKey is GZEHQXNDBFCORT-WCSIJFPASA-N. The full InChI is InChI=1S/C30H36N2O7S/c1-18-24-25(33)22(30(2,3)29(34)35)15-32(28(24)40-26(18)27-31-11-14-38-27)16-23(39-20-9-12-37-13-10-20)21-8-6-5-7-19(21)17-36-4/h5-8,11,14,20,22-23H,9-10,12-13,15-17H2,1-4H3,(H,34,35)/t22?,23-/m0/s1.
What are the key properties of 2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid?
2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid has a molecular weight of 568.69 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 122607365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).