2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine

C25H26N2O2S — CID 67753440

IUPAC2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine
SMILESCOc1ccc(-c2ccc(CN3CCCC3)s2)cc1C(N)c1occ2ccccc12
InChIInChI=1S/C25H26N2O2S/c1-28-22-10-8-17(23-11-9-19(30-23)15-27-12-4-5-13-27)14-21(22)24(26)25-20-7-3-2-6-18(20)16-29-25/h2-3,6-11,14,16,24H,4-5,12-13,15,26H2,1H3
InChIKeyLBTITZPYVOOOKH-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.81
Rot. Bonds6

About 2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine

2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine (PubChem CID 67753440) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine
PubChem CID67753440
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine
SMILESCOc1ccc(-c2ccc(CN3CCCC3)s2)cc1C(N)c1occ2ccccc12
InChIInChI=1S/C25H26N2O2S/c1-28-22-10-8-17(23-11-9-19(30-23)15-27-12-4-5-13-27)14-21(22)24(26)25-20-7-3-2-6-18(20)16-29-25/h2-3,6-11,14,16,24H,4-5,12-13,15,26H2,1H3
InChIKeyLBTITZPYVOOOKH-UHFFFAOYSA-N
XLogP5.81
TPSA51.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine?
The IUPAC name of 2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine (CID 67753440) is 2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine.
What is the SMILES notation for 2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine?
The canonical SMILES for 2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine is COc1ccc(-c2ccc(CN3CCCC3)s2)cc1C(N)c1occ2ccccc12.
What is the InChIKey of 2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine?
The InChIKey is LBTITZPYVOOOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-28-22-10-8-17(23-11-9-19(30-23)15-27-12-4-5-13-27)14-21(22)24(26)25-20-7-3-2-6-18(20)16-29-25/h2-3,6-11,14,16,24H,4-5,12-13,15,26H2,1H3.
What are the key properties of 2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine?
2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine has a molecular weight of 418.56 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1-yl-[2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]methanamine is sourced from PubChem (CID 67753440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).