N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide

C23H29ClN4O2S — CID 165154238

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide
SMILESCCN(CC)CCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl
InChIInChI=1S/C23H29ClN4O2S/c1-3-28(4-2)10-5-11-30-15-21-19(24)13-20(31-21)23(29)27-14-16-6-7-18-17(12-16)8-9-26-22(18)25/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H2,25,26)(H,27,29)
InChIKeyHWNXCCCKUMLXTA-UHFFFAOYSA-N
MW461.03 g/mol
LogP4.71
Rot. Bonds11

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide (PubChem CID 165154238) has the molecular formula C23H29ClN4O2S and a molecular weight of 461.03 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide
PubChem CID165154238
Molecular FormulaC23H29ClN4O2S
Molecular Weight461.03 g/mol
Exact Mass460.17
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide
SMILESCCN(CC)CCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl
InChIInChI=1S/C23H29ClN4O2S/c1-3-28(4-2)10-5-11-30-15-21-19(24)13-20(31-21)23(29)27-14-16-6-7-18-17(12-16)8-9-26-22(18)25/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H2,25,26)(H,27,29)
InChIKeyHWNXCCCKUMLXTA-UHFFFAOYSA-N
XLogP4.71
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 54.71
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-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide (CID 165154238) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide is CCN(CC)CCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide?
The InChIKey is HWNXCCCKUMLXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2S/c1-3-28(4-2)10-5-11-30-15-21-19(24)13-20(31-21)23(29)27-14-16-6-7-18-17(12-16)8-9-26-22(18)25/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H2,25,26)(H,27,29).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide has a molecular weight of 461.03 g/mol, XLogP of 4.71, 11 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-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide is sourced from PubChem (CID 165154238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).