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]cyclopentane-1-carboxylic acid

C30H33N3O7S — CID 146271277

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]cyclopentane-1-carboxylic acid
SMILESCOc1ccccc1C(Cn1nc(C2(C(=O)O)CCCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C30H33N3O7S/c1-18-23-24(34)26(30(29(35)36)11-5-6-12-30)32-33(28(23)41-25(18)27-31-13-16-39-27)17-22(40-19-9-14-38-15-10-19)20-7-3-4-8-21(20)37-2/h3-4,7-8,13,16,19,22H,5-6,9-12,14-15,17H2,1-2H3,(H,35,36)
InChIKeyIWFUOKBKYJQVJQ-UHFFFAOYSA-N
MW579.68 g/mol
LogP5.26
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]cyclopentane-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]cyclopentane-1-carboxylic acid (PubChem CID 146271277) has the molecular formula C30H33N3O7S and a molecular weight of 579.68 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]cyclopentane-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]cyclopentane-1-carboxylic acid
PubChem CID146271277
Molecular FormulaC30H33N3O7S
Molecular Weight579.68 g/mol
Exact Mass579.20
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]cyclopentane-1-carboxylic acid
SMILESCOc1ccccc1C(Cn1nc(C2(C(=O)O)CCCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C30H33N3O7S/c1-18-23-24(34)26(30(29(35)36)11-5-6-12-30)32-33(28(23)41-25(18)27-31-13-16-39-27)17-22(40-19-9-14-38-15-10-19)20-7-3-4-8-21(20)37-2/h3-4,7-8,13,16,19,22H,5-6,9-12,14-15,17H2,1-2H3,(H,35,36)
InChIKeyIWFUOKBKYJQVJQ-UHFFFAOYSA-N
XLogP5.26
TPSA125.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 55.26
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]cyclopentane-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]cyclopentane-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]cyclopentane-1-carboxylic acid (CID 146271277) 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]cyclopentane-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]cyclopentane-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]cyclopentane-1-carboxylic acid is COc1ccccc1C(Cn1nc(C2(C(=O)O)CCCC2)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]cyclopentane-1-carboxylic acid?
The InChIKey is IWFUOKBKYJQVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O7S/c1-18-23-24(34)26(30(29(35)36)11-5-6-12-30)32-33(28(23)41-25(18)27-31-13-16-39-27)17-22(40-19-9-14-38-15-10-19)20-7-3-4-8-21(20)37-2/h3-4,7-8,13,16,19,22H,5-6,9-12,14-15,17H2,1-2H3,(H,35,36).
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]cyclopentane-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]cyclopentane-1-carboxylic acid has a molecular weight of 579.68 g/mol, XLogP of 5.26, 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]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 146271277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).