[1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol

C35H42N2O3S — CID 20666782

About [1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol

[1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol (PubChem CID 20666782) has the molecular formula C35H42N2O3S and a molecular weight of 570.80 g/mol. Its IUPAC name is [1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol
• PubChem CID: 20666782
• Molecular Formula: C35H42N2O3S
• Molecular Weight: 570.80 g/mol
• Exact Mass: 570.29
• IUPAC Name: [1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(Cc2c(-c3ccc(CCN4CCCC4CO)cc3)sc3cc(C)ccc23)ccc1CN1CCOCC1
• InChI: InChI=1S/C35H42N2O3S/c1-25-5-12-31-32(21-27-8-11-29(33(22-27)39-2)23-36-16-18-40-19-17-36)35(41-34(31)20-25)28-9-6-26(7-10-28)13-15-37-14-3-4-30(37)24-38/h5-12,20,22,30,38H,3-4,13-19,21,23-24H2,1-2H3
• InChIKey: KTZFGTVPBMBFSS-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.80
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol?

The IUPAC name of [1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol (CID 20666782) is [1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol is COc1cc(Cc2c(-c3ccc(CCN4CCCC4CO)cc3)sc3cc(C)ccc23)ccc1CN1CCOCC1.

What is the InChIKey of [1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol?

The InChIKey is KTZFGTVPBMBFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O3S/c1-25-5-12-31-32(21-27-8-11-29(33(22-27)39-2)23-36-16-18-40-19-17-36)35(41-34(31)20-25)28-9-6-26(7-10-28)13-15-37-14-3-4-30(37)24-38/h5-12,20,22,30,38H,3-4,13-19,21,23-24H2,1-2H3.

What are the key properties of [1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol?

[1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol has a molecular weight of 570.80 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 20666782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).