1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one

C33H44O3S — CID 129061292

IUPAC1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one
SMILESCOc1cc(C(C)C)c(-c2cc(CC(C)=O)c(-c3c(C(C)C)cc(OC)cc3C(C)C)s2)c(C(C)C)c1
InChIInChI=1S/C33H44O3S/c1-18(2)26-14-24(35-10)15-27(19(3)4)31(26)30-13-23(12-22(9)34)33(37-30)32-28(20(5)6)16-25(36-11)17-29(32)21(7)8/h13-21H,12H2,1-11H3
InChIKeyYIKADBPRQZMDRG-UHFFFAOYSA-N
MW520.78 g/mol
LogP9.72
Rot. Bonds10

About 1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one

1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one (PubChem CID 129061292) has the molecular formula C33H44O3S and a molecular weight of 520.78 g/mol. Its IUPAC name is 1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one
PubChem CID129061292
Molecular FormulaC33H44O3S
Molecular Weight520.78 g/mol
Exact Mass520.30
IUPAC Name1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one
SMILESCOc1cc(C(C)C)c(-c2cc(CC(C)=O)c(-c3c(C(C)C)cc(OC)cc3C(C)C)s2)c(C(C)C)c1
InChIInChI=1S/C33H44O3S/c1-18(2)26-14-24(35-10)15-27(19(3)4)31(26)30-13-23(12-22(9)34)33(37-30)32-28(20(5)6)16-25(36-11)17-29(32)21(7)8/h13-21H,12H2,1-11H3
InChIKeyYIKADBPRQZMDRG-UHFFFAOYSA-N
XLogP9.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.78
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one?
The IUPAC name of 1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one (CID 129061292) is 1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one.
What is the SMILES notation for 1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one?
The canonical SMILES for 1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one is COc1cc(C(C)C)c(-c2cc(CC(C)=O)c(-c3c(C(C)C)cc(OC)cc3C(C)C)s2)c(C(C)C)c1.
What is the InChIKey of 1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one?
The InChIKey is YIKADBPRQZMDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O3S/c1-18(2)26-14-24(35-10)15-27(19(3)4)31(26)30-13-23(12-22(9)34)33(37-30)32-28(20(5)6)16-25(36-11)17-29(32)21(7)8/h13-21H,12H2,1-11H3.
What are the key properties of 1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one?
1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one has a molecular weight of 520.78 g/mol, XLogP of 9.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis[4-methoxy-2,6-di(propan-2-yl)phenyl]thiophen-3-yl]propan-2-one is sourced from PubChem (CID 129061292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).