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

C29H29NO4S — CID 74221514

IUPAC2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-quinolin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2ccnc3ccccc23)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H29NO4S/c1-17-24(26(28(31)32)34-29(2,3)4)25(19-11-12-23-18(16-19)8-7-15-33-23)27(35-17)21-13-14-30-22-10-6-5-9-20(21)22/h5-6,9-14,16,26H,7-8,15H2,1-4H3,(H,31,32)
InChIKeyYZZICMGNYQXWKW-UHFFFAOYSA-N
MW487.62 g/mol
LogP7.20
Rot. Bonds5

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

2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-quinolin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 74221514) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-quinolin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-quinolin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID74221514
Molecular FormulaC29H29NO4S
Molecular Weight487.62 g/mol
Exact Mass487.18
IUPAC Name2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-quinolin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2ccnc3ccccc23)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H29NO4S/c1-17-24(26(28(31)32)34-29(2,3)4)25(19-11-12-23-18(16-19)8-7-15-33-23)27(35-17)21-13-14-30-22-10-6-5-9-20(21)22/h5-6,9-14,16,26H,7-8,15H2,1-4H3,(H,31,32)
InChIKeyYZZICMGNYQXWKW-UHFFFAOYSA-N
XLogP7.20
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-quinolin-4-ylthiophen-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-quinolin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 74221514) is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-quinolin-4-ylthiophen-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-quinolin-4-ylthiophen-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-quinolin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1sc(-c2ccnc3ccccc23)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-quinolin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YZZICMGNYQXWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S/c1-17-24(26(28(31)32)34-29(2,3)4)25(19-11-12-23-18(16-19)8-7-15-33-23)27(35-17)21-13-14-30-22-10-6-5-9-20(21)22/h5-6,9-14,16,26H,7-8,15H2,1-4H3,(H,31,32).
What are the key properties of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-quinolin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-quinolin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 487.62 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-quinolin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 74221514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).