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

C21H25ClN4O2S — CID 165154175

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide
SMILESCN(C)CCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl
InChIInChI=1S/C21H25ClN4O2S/c1-26(2)8-3-9-28-13-19-17(22)11-18(29-19)21(27)25-12-14-4-5-16-15(10-14)6-7-24-20(16)23/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H2,23,24)(H,25,27)
InChIKeyAMSHTTCNVMIUGB-UHFFFAOYSA-N
MW432.98 g/mol
LogP3.93
Rot. Bonds9

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

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide (PubChem CID 165154175) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide
PubChem CID165154175
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide
SMILESCN(C)CCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl
InChIInChI=1S/C21H25ClN4O2S/c1-26(2)8-3-9-28-13-19-17(22)11-18(29-19)21(27)25-12-14-4-5-16-15(10-14)6-7-24-20(16)23/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H2,23,24)(H,25,27)
InChIKeyAMSHTTCNVMIUGB-UHFFFAOYSA-N
XLogP3.93
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.93
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-(dimethylamino)propoxymethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide (CID 165154175) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide is CN(C)CCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide?
The InChIKey is AMSHTTCNVMIUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-26(2)8-3-9-28-13-19-17(22)11-18(29-19)21(27)25-12-14-4-5-16-15(10-14)6-7-24-20(16)23/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H2,23,24)(H,25,27).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(dimethylamino)propoxymethyl]thiophene-2-carboxamide has a molecular weight of 432.98 g/mol, XLogP of 3.93, 9 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-(dimethylamino)propoxymethyl]thiophene-2-carboxamide is sourced from PubChem (CID 165154175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).