N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide

C20H23ClN4O2S — CID 165154187

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide
SMILESCN(C)CCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl
InChIInChI=1S/C20H23ClN4O2S/c1-25(2)7-8-27-12-18-16(21)10-17(28-18)20(26)24-11-13-3-4-15-14(9-13)5-6-23-19(15)22/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,22,23)(H,24,26)
InChIKeyRAPUJINICICWMK-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.54
Rot. Bonds8

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide (PubChem CID 165154187) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide
PubChem CID165154187
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide
SMILESCN(C)CCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl
InChIInChI=1S/C20H23ClN4O2S/c1-25(2)7-8-27-12-18-16(21)10-17(28-18)20(26)24-11-13-3-4-15-14(9-13)5-6-23-19(15)22/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,22,23)(H,24,26)
InChIKeyRAPUJINICICWMK-UHFFFAOYSA-N
XLogP3.54
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide (CID 165154187) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide is CN(C)CCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide?
The InChIKey is RAPUJINICICWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-25(2)7-8-27-12-18-16(21)10-17(28-18)20(26)24-11-13-3-4-15-14(9-13)5-6-23-19(15)22/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,22,23)(H,24,26).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide has a molecular weight of 418.95 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide is sourced from PubChem (CID 165154187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).