[3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone

C32H33NO4S — CID 161272392

About [3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone

[3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 161272392) has the molecular formula C32H33NO4S and a molecular weight of 527.69 g/mol. Its IUPAC name is [3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

• Compound Name: [3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
• PubChem CID: 161272392
• Molecular Formula: C32H33NO4S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.21
• IUPAC Name: [3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
• SMILES: Cc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(OCN3CCC(C4CC4)C3)cc2)c(C)c1
• InChI: InChI=1S/C32H33NO4S/c1-19-14-20(2)29(21(3)15-19)30(35)32-31(27-11-6-24(34)16-28(27)38-32)37-26-9-7-25(8-10-26)36-18-33-13-12-23(17-33)22-4-5-22/h6-11,14-16,22-23,34H,4-5,12-13,17-18H2,1-3H3
• InChIKey: LIHAWRYLINVFEQ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?

The IUPAC name of [3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone (CID 161272392) is [3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone.

What is the SMILES notation for [3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?

The canonical SMILES for [3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(OCN3CCC(C4CC4)C3)cc2)c(C)c1.

What is the InChIKey of [3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?

The InChIKey is LIHAWRYLINVFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4S/c1-19-14-20(2)29(21(3)15-19)30(35)32-31(27-11-6-24(34)16-28(27)38-32)37-26-9-7-25(8-10-26)36-18-33-13-12-23(17-33)22-4-5-22/h6-11,14-16,22-23,34H,4-5,12-13,17-18H2,1-3H3.

What are the key properties of [3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?

[3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 527.69 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 161272392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).