acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid

C32H34N2O6S — CID 19603821

About acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid

acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid (PubChem CID 19603821) has the molecular formula C32H34N2O6S and a molecular weight of 574.70 g/mol. Its IUPAC name is acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid
• PubChem CID: 19603821
• Molecular Formula: C32H34N2O6S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.21
• IUPAC Name: acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid
• SMILES: CC(=O)O.CC(C)(C)c1csc(-c2cc3cc(Cn4cc(CC(=O)O)c5cc(OCC6CC6)ccc54)ccc3o2)n1
• InChI: InChI=1S/C30H30N2O4S.C2H4O2/c1-30(2,3)27-17-37-29(31-27)26-11-20-10-19(6-9-25(20)36-26)14-32-15-21(12-28(33)34)23-13-22(7-8-24(23)32)35-16-18-4-5-18;1-2(3)4/h6-11,13,15,17-18H,4-5,12,14,16H2,1-3H3,(H,33,34);1H3,(H,3,4)
• InChIKey: FOIPYTQISNKQGA-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid?

The IUPAC name of acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid (CID 19603821) is acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid.

What is the SMILES notation for acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid?

The canonical SMILES for acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid is CC(=O)O.CC(C)(C)c1csc(-c2cc3cc(Cn4cc(CC(=O)O)c5cc(OCC6CC6)ccc54)ccc3o2)n1.

What is the InChIKey of acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid?

The InChIKey is FOIPYTQISNKQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4S.C2H4O2/c1-30(2,3)27-17-37-29(31-27)26-11-20-10-19(6-9-25(20)36-26)14-32-15-21(12-28(33)34)23-13-22(7-8-24(23)32)35-16-18-4-5-18;1-2(3)4/h6-11,13,15,17-18H,4-5,12,14,16H2,1-3H3,(H,33,34);1H3,(H,3,4).

What are the key properties of acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid?

acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid has a molecular weight of 574.70 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(cyclopropylmethoxy)indol-3-yl]acetic acid is sourced from PubChem (CID 19603821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).