2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid

C23H23N3O5S — CID 123182565

IUPAC2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid
SMILESCOc1cccnc1CCc1cn(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc12
InChIInChI=1S/C23H23N3O5S/c1-13-17-19(32-18(13)20-25-10-11-31-20)14(7-8-15-16(30-4)6-5-9-24-15)12-26(21(17)27)23(2,3)22(28)29/h5-6,9-12H,7-8H2,1-4H3,(H,28,29)
InChIKeyZNRLGTBVJKLVKI-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.03
Rot. Bonds7

About 2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid

2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid (PubChem CID 123182565) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid
PubChem CID123182565
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid
SMILESCOc1cccnc1CCc1cn(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc12
InChIInChI=1S/C23H23N3O5S/c1-13-17-19(32-18(13)20-25-10-11-31-20)14(7-8-15-16(30-4)6-5-9-24-15)12-26(21(17)27)23(2,3)22(28)29/h5-6,9-12H,7-8H2,1-4H3,(H,28,29)
InChIKeyZNRLGTBVJKLVKI-UHFFFAOYSA-N
XLogP4.03
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

Firsocostat
CID 71528744
2-[1-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557481
3-Methyl-2-((6-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)pyridin-3-yl)methyl)butanoic acid
CID 44419765
6-[2-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
CID 70692236
2-{1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-3-yl}-2-methylpropanoic acid
CID 89557018
2-[1-[(2S)-2-(4-fluorophenoxy)-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557033
2-[1-[2-(4-Fluorophenoxy)-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557034
2-[1-[(2R)-2-(4-fluorophenoxy)-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557053
2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-propan-2-yloxy-2-[2-(trifluoromethoxy)phenyl]ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89557065
2-Methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-propan-2-yloxy-2-[2-(trifluoromethoxy)phenyl]ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89557066
2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557384
2-[1-[(2S)-2-[2-(difluoromethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557385

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid (CID 123182565) is 2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid is COc1cccnc1CCc1cn(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc12.
What is the InChIKey of 2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid?
The InChIKey is ZNRLGTBVJKLVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-13-17-19(32-18(13)20-25-10-11-31-20)14(7-8-15-16(30-4)6-5-9-24-15)12-26(21(17)27)23(2,3)22(28)29/h5-6,9-12H,7-8H2,1-4H3,(H,28,29).
What are the key properties of 2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid?
2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid has a molecular weight of 453.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 123182565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).