[3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone

C29H29NO5S — CID 163813961

About [3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone

[3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone (PubChem CID 163813961) has the molecular formula C29H29NO5S and a molecular weight of 503.62 g/mol. Its IUPAC name is [3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone
• PubChem CID: 163813961
• Molecular Formula: C29H29NO5S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.18
• IUPAC Name: [3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone
• SMILES: CC[C@@H]1CCN(CCOc2ccc(Oc3c(C(=O)c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1
• InChI: InChI=1S/C29H29NO5S/c1-2-19-13-14-30(18-19)15-16-34-23-8-10-24(11-9-23)35-28-25-12-7-22(32)17-26(25)36-29(28)27(33)20-3-5-21(31)6-4-20/h3-12,17,19,31-32H,2,13-16,18H2,1H3/t19-/m1/s1
• InChIKey: YVZGKNLHDVUUTC-LJQANCHMSA-N
• XLogP: 6.45
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone?

The IUPAC name of [3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone (CID 163813961) is [3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone.

What is the SMILES notation for [3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone?

The canonical SMILES for [3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone is CC[C@@H]1CCN(CCOc2ccc(Oc3c(C(=O)c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1.

What is the InChIKey of [3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone?

The InChIKey is YVZGKNLHDVUUTC-LJQANCHMSA-N. The full InChI is InChI=1S/C29H29NO5S/c1-2-19-13-14-30(18-19)15-16-34-23-8-10-24(11-9-23)35-28-25-12-7-22(32)17-26(25)36-29(28)27(33)20-3-5-21(31)6-4-20/h3-12,17,19,31-32H,2,13-16,18H2,1H3/t19-/m1/s1.

What are the key properties of [3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone?

[3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 503.62 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 163813961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).