2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H28O4S — CID 74763303

About 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 74763303) has the molecular formula C26H28O4S and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 74763303
• Molecular Formula: C26H28O4S
• Molecular Weight: 436.57 g/mol
• Exact Mass: 436.17
• IUPAC Name: 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1sc(-c2ccccc2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H28O4S/c1-16-21(23(25(27)28)30-26(2,3)4)22(24(31-16)17-9-6-5-7-10-17)19-12-13-20-18(15-19)11-8-14-29-20/h5-7,9-10,12-13,15,23H,8,11,14H2,1-4H3,(H,27,28)
• InChIKey: LQAKFJJDHHVZRW-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.57
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 74763303) is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1sc(-c2ccccc2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is LQAKFJJDHHVZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4S/c1-16-21(23(25(27)28)30-26(2,3)4)22(24(31-16)17-9-6-5-7-10-17)19-12-13-20-18(15-19)11-8-14-29-20/h5-7,9-10,12-13,15,23H,8,11,14H2,1-4H3,(H,27,28).

What are the key properties of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 436.57 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 74763303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).