1-[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]cyclopropane-1-carboxylic acid

C28H29N3O7S — CID 159951394

IUPAC1-[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]cyclopropane-1-carboxylic acid
SMILESCOc1ccccc1C(Cn1nc(C2(C(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C28H29N3O7S/c1-16-21-22(32)24(28(9-10-28)27(33)34)30-31(26(21)39-23(16)25-29-11-14-37-25)15-20(38-17-7-12-36-13-8-17)18-5-3-4-6-19(18)35-2/h3-6,11,14,17,20H,7-10,12-13,15H2,1-2H3,(H,33,34)
InChIKeyVMDZYCGXRPOVEB-UHFFFAOYSA-N
MW551.62 g/mol
LogP4.48
Rot. Bonds9

About 1-[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]cyclopropane-1-carboxylic acid

1-[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]cyclopropane-1-carboxylic acid (PubChem CID 159951394) has the molecular formula C28H29N3O7S and a molecular weight of 551.62 g/mol. Its IUPAC name is 1-[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]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[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]cyclopropane-1-carboxylic acid
PubChem CID159951394
Molecular FormulaC28H29N3O7S
Molecular Weight551.62 g/mol
Exact Mass551.17
IUPAC Name1-[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]cyclopropane-1-carboxylic acid
SMILESCOc1ccccc1C(Cn1nc(C2(C(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C28H29N3O7S/c1-16-21-22(32)24(28(9-10-28)27(33)34)30-31(26(21)39-23(16)25-29-11-14-37-25)15-20(38-17-7-12-36-13-8-17)18-5-3-4-6-19(18)35-2/h3-6,11,14,17,20H,7-10,12-13,15H2,1-2H3,(H,33,34)
InChIKeyVMDZYCGXRPOVEB-UHFFFAOYSA-N
XLogP4.48
TPSA125.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[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]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[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]cyclopropane-1-carboxylic acid (CID 159951394) is 1-[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]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[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]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[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]cyclopropane-1-carboxylic acid is COc1ccccc1C(Cn1nc(C2(C(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.
What is the InChIKey of 1-[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]cyclopropane-1-carboxylic acid?
The InChIKey is VMDZYCGXRPOVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O7S/c1-16-21-22(32)24(28(9-10-28)27(33)34)30-31(26(21)39-23(16)25-29-11-14-37-25)15-20(38-17-7-12-36-13-8-17)18-5-3-4-6-19(18)35-2/h3-6,11,14,17,20H,7-10,12-13,15H2,1-2H3,(H,33,34).
What are the key properties of 1-[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]cyclopropane-1-carboxylic acid?
1-[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]cyclopropane-1-carboxylic acid has a molecular weight of 551.62 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159951394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).