1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine

C17H20N2S — CID 79099864

IUPAC1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine
SMILESCCNC(C)c1ccn(Cc2csc3ccccc23)c1
InChIInChI=1S/C17H20N2S/c1-3-18-13(2)14-8-9-19(10-14)11-15-12-20-17-7-5-4-6-16(15)17/h4-10,12-13,18H,3,11H2,1-2H3
InChIKeyJOXJHTZSYYJOMM-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.42
Rot. Bonds5

About 1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine

1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine (PubChem CID 79099864) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine
PubChem CID79099864
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine
SMILESCCNC(C)c1ccn(Cc2csc3ccccc23)c1
InChIInChI=1S/C17H20N2S/c1-3-18-13(2)14-8-9-19(10-14)11-15-12-20-17-7-5-4-6-16(15)17/h4-10,12-13,18H,3,11H2,1-2H3
InChIKeyJOXJHTZSYYJOMM-UHFFFAOYSA-N
XLogP4.42
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
CID 79103440
N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66405988
N-ethyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]ethanamine
CID 79098248
1-(1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-3-amine
CID 63738446
(1R)-N-(1-benzothiophen-3-ylmethyl)-1-(4-chlorophenyl)ethanamine
CID 81353422
(1R)-N-(1-benzothiophen-3-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 78921839
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetonitrile
CID 79099547
N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533
(1S)-N-(1-benzothiophen-3-ylmethyl)-1-(3-chlorophenyl)ethanamine
CID 81365962
1-(1-benzothiophen-3-yl)-N-ethyl-3-methoxy-4-methylpentan-2-amine
CID 116720326
1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-2-yl]ethanamine
CID 79102220

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine?
The IUPAC name of 1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine (CID 79099864) is 1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine?
The canonical SMILES for 1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine is CCNC(C)c1ccn(Cc2csc3ccccc23)c1.
What is the InChIKey of 1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine?
The InChIKey is JOXJHTZSYYJOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-3-18-13(2)14-8-9-19(10-14)11-15-12-20-17-7-5-4-6-16(15)17/h4-10,12-13,18H,3,11H2,1-2H3.
What are the key properties of 1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine?
1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine has a molecular weight of 284.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-N-ethylethanamine is sourced from PubChem (CID 79099864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).