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

C23H20ClN3O3S — CID 165154201

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(O)c(Cc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1
InChIInChI=1S/C23H20ClN3O3S/c1-30-16-3-5-19(28)15(9-16)10-20-18(24)11-21(31-20)23(29)27-12-13-2-4-17-14(8-13)6-7-26-22(17)25/h2-9,11,28H,10,12H2,1H3,(H2,25,26)(H,27,29)
InChIKeyGSZAUSURUGOVSY-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.77
Rot. Bonds6

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

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 165154201) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID165154201
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(O)c(Cc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1
InChIInChI=1S/C23H20ClN3O3S/c1-30-16-3-5-19(28)15(9-16)10-20-18(24)11-21(31-20)23(29)27-12-13-2-4-17-14(8-13)6-7-26-22(17)25/h2-9,11,28H,10,12H2,1H3,(H2,25,26)(H,27,29)
InChIKeyGSZAUSURUGOVSY-UHFFFAOYSA-N
XLogP4.77
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 165154201) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide is COc1ccc(O)c(Cc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is GSZAUSURUGOVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-30-16-3-5-19(28)15(9-16)10-20-18(24)11-21(31-20)23(29)27-12-13-2-4-17-14(8-13)6-7-26-22(17)25/h2-9,11,28H,10,12H2,1H3,(H2,25,26)(H,27,29).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 453.95 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 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-hydroxy-5-methoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 165154201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).