N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine

C17H17IN2S — CID 115853076

IUPACN-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1cccc2cnccc12
InChIInChI=1S/C17H17IN2S/c1-2-7-20-17(13-9-16(18)21-11-13)15-5-3-4-12-10-19-8-6-14(12)15/h3-6,8-11,17,20H,2,7H2,1H3
InChIKeyICQGYIJOWNDCJI-UHFFFAOYSA-N
MW408.31 g/mol
LogP4.99
Rot. Bonds5

About N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine

N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine (PubChem CID 115853076) has the molecular formula C17H17IN2S and a molecular weight of 408.31 g/mol. Its IUPAC name is N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine
PubChem CID115853076
Molecular FormulaC17H17IN2S
Molecular Weight408.31 g/mol
Exact Mass408.02
IUPAC NameN-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1cccc2cnccc12
InChIInChI=1S/C17H17IN2S/c1-2-7-20-17(13-9-16(18)21-11-13)15-5-3-4-12-10-19-8-6-14(12)15/h3-6,8-11,17,20H,2,7H2,1H3
InChIKeyICQGYIJOWNDCJI-UHFFFAOYSA-N
XLogP4.99
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[isoquinolin-5-yl(pyridin-4-yl)methyl]propan-1-amine
CID 62814161
N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine
CID 115853165
N-[(5-bromofuran-2-yl)-isoquinolin-5-ylmethyl]propan-1-amine
CID 115852979
N-[(5-iodothiophen-3-yl)-quinolin-8-ylmethyl]ethanamine
CID 105021278
N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine
CID 103137707
1-(5-iodothiophen-3-yl)-N-methyl-1-naphthalen-1-ylmethanamine
CID 79692934
N-[naphthalen-1-yl(pyridin-4-yl)methyl]propan-1-amine
CID 62790694
N-[(3-fluorophenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 115791930
(5-iodothiophen-3-yl)-isoquinolin-8-ylmethanol
CID 103139479
1-isoquinolin-5-yl-2-methyl-N-propylbutan-1-amine
CID 55229984
N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine
CID 65129160
N-[(5-bromothiophen-3-yl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105164352

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine?
The IUPAC name of N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine (CID 115853076) is N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine.
What is the SMILES notation for N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine?
The canonical SMILES for N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine is CCCNC(c1csc(I)c1)c1cccc2cnccc12.
What is the InChIKey of N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine?
The InChIKey is ICQGYIJOWNDCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2S/c1-2-7-20-17(13-9-16(18)21-11-13)15-5-3-4-12-10-19-8-6-14(12)15/h3-6,8-11,17,20H,2,7H2,1H3.
What are the key properties of N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine?
N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine has a molecular weight of 408.31 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine is sourced from PubChem (CID 115853076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).