N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine

C35H37N3OS — CID 21182845

IUPACN-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine
SMILESCN(CCc1ccc(-c2sc3ccccc3c2Cc2ccc(OCCN3CCCC3)cc2)cc1)c1cccnc1
InChIInChI=1S/C35H37N3OS/c1-37(30-7-6-19-36-26-30)22-18-27-10-14-29(15-11-27)35-33(32-8-2-3-9-34(32)40-35)25-28-12-16-31(17-13-28)39-24-23-38-20-4-5-21-38/h2-3,6-17,19,26H,4-5,18,20-25H2,1H3
InChIKeyCVRKASPKRPERKR-UHFFFAOYSA-N
MW547.77 g/mol
LogP7.71
Rot. Bonds11

About N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine

N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine (PubChem CID 21182845) has the molecular formula C35H37N3OS and a molecular weight of 547.77 g/mol. Its IUPAC name is N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine.

Molecular Properties

Compound NameN-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine
PubChem CID21182845
Molecular FormulaC35H37N3OS
Molecular Weight547.77 g/mol
Exact Mass547.27
IUPAC NameN-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine
SMILESCN(CCc1ccc(-c2sc3ccccc3c2Cc2ccc(OCCN3CCCC3)cc2)cc1)c1cccnc1
InChIInChI=1S/C35H37N3OS/c1-37(30-7-6-19-36-26-30)22-18-27-10-14-29(15-11-27)35-33(32-8-2-3-9-34(32)40-35)25-28-12-16-31(17-13-28)39-24-23-38-20-4-5-21-38/h2-3,6-17,19,26H,4-5,18,20-25H2,1H3
InChIKeyCVRKASPKRPERKR-UHFFFAOYSA-N
XLogP7.71
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine?
The IUPAC name of N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine (CID 21182845) is N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine.
What is the SMILES notation for N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine?
The canonical SMILES for N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine is CN(CCc1ccc(-c2sc3ccccc3c2Cc2ccc(OCCN3CCCC3)cc2)cc1)c1cccnc1.
What is the InChIKey of N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine?
The InChIKey is CVRKASPKRPERKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3OS/c1-37(30-7-6-19-36-26-30)22-18-27-10-14-29(15-11-27)35-33(32-8-2-3-9-34(32)40-35)25-28-12-16-31(17-13-28)39-24-23-38-20-4-5-21-38/h2-3,6-17,19,26H,4-5,18,20-25H2,1H3.
What are the key properties of N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine?
N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine has a molecular weight of 547.77 g/mol, XLogP of 7.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine is sourced from PubChem (CID 21182845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).