4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid

C30H33N3O8S — CID 159151195

IUPAC4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid
SMILESCOc1ccccc1C(Cn1nc(C2(C(=O)O)CCOCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C30H33N3O8S/c1-18-23-24(34)26(30(29(35)36)9-14-39-15-10-30)32-33(28(23)42-25(18)27-31-11-16-40-27)17-22(41-19-7-12-38-13-8-19)20-5-3-4-6-21(20)37-2/h3-6,11,16,19,22H,7-10,12-15,17H2,1-2H3,(H,35,36)
InChIKeyMCIIMYWAKPNPRS-UHFFFAOYSA-N
MW595.67 g/mol
LogP4.50
Rot. Bonds9

About 4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid

4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid (PubChem CID 159151195) has the molecular formula C30H33N3O8S and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid
PubChem CID159151195
Molecular FormulaC30H33N3O8S
Molecular Weight595.67 g/mol
Exact Mass595.20
IUPAC Name4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid
SMILESCOc1ccccc1C(Cn1nc(C2(C(=O)O)CCOCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C30H33N3O8S/c1-18-23-24(34)26(30(29(35)36)9-14-39-15-10-30)32-33(28(23)42-25(18)27-31-11-16-40-27)17-22(41-19-7-12-38-13-8-19)20-5-3-4-6-21(20)37-2/h3-6,11,16,19,22H,7-10,12-15,17H2,1-2H3,(H,35,36)
InChIKeyMCIIMYWAKPNPRS-UHFFFAOYSA-N
XLogP4.50
TPSA135.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid?
The IUPAC name of 4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid (CID 159151195) is 4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid is COc1ccccc1C(Cn1nc(C2(C(=O)O)CCOCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.
What is the InChIKey of 4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid?
The InChIKey is MCIIMYWAKPNPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O8S/c1-18-23-24(34)26(30(29(35)36)9-14-39-15-10-30)32-33(28(23)42-25(18)27-31-11-16-40-27)17-22(41-19-7-12-38-13-8-19)20-5-3-4-6-21(20)37-2/h3-6,11,16,19,22H,7-10,12-15,17H2,1-2H3,(H,35,36).
What are the key properties of 4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid?
4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid has a molecular weight of 595.67 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]oxane-4-carboxylic acid is sourced from PubChem (CID 159151195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).