N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine

C40H46N2O3S — CID 21182957

IUPACN-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(OCc4ccccc4)ccc23)cc1OC
InChIInChI=1S/C40H46N2O3S/c1-4-41(5-2)28-33-14-13-31(26-38(33)43-3)25-37-36-20-19-35(45-29-30-11-7-6-8-12-30)27-39(36)46-40(37)32-15-17-34(18-16-32)44-24-23-42-21-9-10-22-42/h6-8,11-20,26-27H,4-5,9-10,21-25,28-29H2,1-3H3
InChIKeyPJBDVDOCIXAGJE-UHFFFAOYSA-N
MW634.89 g/mol
LogP9.06
Rot. Bonds15

About N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine

N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine (PubChem CID 21182957) has the molecular formula C40H46N2O3S and a molecular weight of 634.89 g/mol. Its IUPAC name is N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine
PubChem CID21182957
Molecular FormulaC40H46N2O3S
Molecular Weight634.89 g/mol
Exact Mass634.32
IUPAC NameN-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(OCc4ccccc4)ccc23)cc1OC
InChIInChI=1S/C40H46N2O3S/c1-4-41(5-2)28-33-14-13-31(26-38(33)43-3)25-37-36-20-19-35(45-29-30-11-7-6-8-12-30)27-39(36)46-40(37)32-15-17-34(18-16-32)44-24-23-42-21-9-10-22-42/h6-8,11-20,26-27H,4-5,9-10,21-25,28-29H2,1-3H3
InChIKeyPJBDVDOCIXAGJE-UHFFFAOYSA-N
XLogP9.06
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.89
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-2-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophene
CID 1635
2-[4-(2-Amino-3-hydroxy-propoxy)-phenyl]-3-(3-methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-benzo[b]thiophen-6-ol
CID 10006831
6-Hydroxy-3-(3-methoxy-4-((1-pyrrolidinyl)methyl)benzyl)-2-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)benzo(b)thiophene
CID 10482478
3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-(2-pyrrolidin-1-yl-ethyl)-phenyl]-benzo[b]thiophen-6-ol
CID 21182787
2-{4-[2-(2-Hydroxymethyl-pyrrolidin-1-yl)-ethoxy]-phenyl}-3-(3-methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-benzo[b]thiophen-6-ol
CID 21182800
4-[2-[4-[2-(3-Methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]morpholine
CID 44202270
2-[4-(2-Amino-ethyl)-phenyl]-3-(3-methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-benzo[b]thiophen-6-ol
CID 21182636
6-Hydroxy-2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-3-[4-[(1-pyrrolidinyl)methyl]benzyl]benzo[b]thiophene
CID 21182654
6-Hydroxy-3-[3-hydroxy-4-[(1-pyrrolidinyl)methyl]benzyl]-2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]benzo[b]thiophene
CID 21182692
2-[4-(2-Amino-ethoxy)-phenyl]-3-(3-methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-benzo[b]thiophen-6-ol
CID 21182760
3-[3-Cyano-4-[(1-pyrrolidinyl)methyl]benzyl]-6-hydroxy-2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]benzo[b]thiophene
CID 21182873
3-(3-Aminomethyl-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-6-ol
CID 21182884

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine (CID 21182957) is N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine is CCN(CC)Cc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(OCc4ccccc4)ccc23)cc1OC.
What is the InChIKey of N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine?
The InChIKey is PJBDVDOCIXAGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O3S/c1-4-41(5-2)28-33-14-13-31(26-38(33)43-3)25-37-36-20-19-35(45-29-30-11-7-6-8-12-30)27-39(36)46-40(37)32-15-17-34(18-16-32)44-24-23-42-21-9-10-22-42/h6-8,11-20,26-27H,4-5,9-10,21-25,28-29H2,1-3H3.
What are the key properties of N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine?
N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine has a molecular weight of 634.89 g/mol, XLogP of 9.06, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[2-methoxy-4-[[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 21182957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).