[2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone

C31H32N4O4S — CID 20666807

About [2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone

[2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (PubChem CID 20666807) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is [2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
• PubChem CID: 20666807
• Molecular Formula: C31H32N4O4S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.21
• IUPAC Name: [2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
• SMILES: COc1cc(C(=O)c2c(-c3ccc(OCCC4N=CNN4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
• InChI: InChI=1S/C31H32N4O4S/c1-38-26-16-21(4-5-22(26)18-35-13-2-3-14-35)30(37)29-25-11-8-23(36)17-27(25)40-31(29)20-6-9-24(10-7-20)39-15-12-28-32-19-33-34-28/h4-11,16-17,19,28,34,36H,2-3,12-15,18H2,1H3,(H,32,33)
• InChIKey: PNVFTPKCIKLWPX-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 95.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?

The IUPAC name of [2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (CID 20666807) is [2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.

What is the SMILES notation for [2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?

The canonical SMILES for [2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is COc1cc(C(=O)c2c(-c3ccc(OCCC4N=CNN4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1.

What is the InChIKey of [2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?

The InChIKey is PNVFTPKCIKLWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-38-26-16-21(4-5-22(26)18-35-13-2-3-14-35)30(37)29-25-11-8-23(36)17-27(25)40-31(29)20-6-9-24(10-7-20)39-15-12-28-32-19-33-34-28/h4-11,16-17,19,28,34,36H,2-3,12-15,18H2,1H3,(H,32,33).

What are the key properties of [2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?

[2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone has a molecular weight of 556.69 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 20666807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).