2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol

C34H40N2O4S — CID 21182800

IUPAC2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
SMILESCOc1cc(Cc2c(-c3ccc(OCCN4CCCC4CO)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C34H40N2O4S/c1-39-32-20-24(6-7-26(32)22-35-14-2-3-15-35)19-31-30-13-10-28(38)21-33(30)41-34(31)25-8-11-29(12-9-25)40-18-17-36-16-4-5-27(36)23-37/h6-13,20-21,27,37-38H,2-5,14-19,22-23H2,1H3
InChIKeyGHEMVOFVZQDLMK-UHFFFAOYSA-N
MW572.77 g/mol
LogP6.30
Rot. Bonds11

About 2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol

2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol (PubChem CID 21182800) has the molecular formula C34H40N2O4S and a molecular weight of 572.77 g/mol. Its IUPAC name is 2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
PubChem CID21182800
Molecular FormulaC34H40N2O4S
Molecular Weight572.77 g/mol
Exact Mass572.27
IUPAC Name2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
SMILESCOc1cc(Cc2c(-c3ccc(OCCN4CCCC4CO)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C34H40N2O4S/c1-39-32-20-24(6-7-26(32)22-35-14-2-3-15-35)19-31-30-13-10-28(38)21-33(30)41-34(31)25-8-11-29(12-9-25)40-18-17-36-16-4-5-27(36)23-37/h6-13,20-21,27,37-38H,2-5,14-19,22-23H2,1H3
InChIKeyGHEMVOFVZQDLMK-UHFFFAOYSA-N
XLogP6.30
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The IUPAC name of 2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol (CID 21182800) is 2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The canonical SMILES for 2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol is COc1cc(Cc2c(-c3ccc(OCCN4CCCC4CO)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1.
What is the InChIKey of 2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The InChIKey is GHEMVOFVZQDLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4S/c1-39-32-20-24(6-7-26(32)22-35-14-2-3-15-35)19-31-30-13-10-28(38)21-33(30)41-34(31)25-8-11-29(12-9-25)40-18-17-36-16-4-5-27(36)23-37/h6-13,20-21,27,37-38H,2-5,14-19,22-23H2,1H3.
What are the key properties of 2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol has a molecular weight of 572.77 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 21182800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).