N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide

C25H24N4O3S — CID 66658072

IUPACN-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)Nc2ccc3c(N)nccc3c2)s1
InChIInChI=1S/C25H24N4O3S/c1-2-18-9-11-20(33-18)24(31)29-21(15-6-4-3-5-7-15)22(30)25(32)28-17-8-10-19-16(14-17)12-13-27-23(19)26/h3-14,21-22,30H,2H2,1H3,(H2,26,27)(H,28,32)(H,29,31)
InChIKeyPNWZXZRAICHXFV-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.91
Rot. Bonds7

About N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide

N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide (PubChem CID 66658072) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide
PubChem CID66658072
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC NameN-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)Nc2ccc3c(N)nccc3c2)s1
InChIInChI=1S/C25H24N4O3S/c1-2-18-9-11-20(33-18)24(31)29-21(15-6-4-3-5-7-15)22(30)25(32)28-17-8-10-19-16(14-17)12-13-27-23(19)26/h3-14,21-22,30H,2H2,1H3,(H2,26,27)(H,28,32)(H,29,31)
InChIKeyPNWZXZRAICHXFV-UHFFFAOYSA-N
XLogP3.91
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide?
The IUPAC name of N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide (CID 66658072) is N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide is CCc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)Nc2ccc3c(N)nccc3c2)s1.
What is the InChIKey of N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide?
The InChIKey is PNWZXZRAICHXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-2-18-9-11-20(33-18)24(31)29-21(15-6-4-3-5-7-15)22(30)25(32)28-17-8-10-19-16(14-17)12-13-27-23(19)26/h3-14,21-22,30H,2H2,1H3,(H2,26,27)(H,28,32)(H,29,31).
What are the key properties of N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide?
N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 3.91, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-ethylthiophene-2-carboxamide is sourced from PubChem (CID 66658072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).