3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride

C33H32ClN5O2S2 — CID 159047959

IUPAC3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride
SMILESCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.Cl.NC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1
InChIInChI=1S/C17H16N2OS.C16H15N3OS.ClH/c1-12(15-5-7-21-11-15)8-17(20)19-16-3-2-14-10-18-6-4-13(14)9-16;17-15(13-4-6-21-10-13)8-16(20)19-14-2-1-12-9-18-5-3-11(12)7-14;/h2-7,9-12H,8H2,1H3,(H,19,20);1-7,9-10,15H,8,17H2,(H,19,20);1H
InChIKeyXPVINAVGRINMCA-UHFFFAOYSA-N
MW630.24 g/mol
LogP8.18
Rot. Bonds8

About 3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride

3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride (PubChem CID 159047959) has the molecular formula C33H32ClN5O2S2 and a molecular weight of 630.24 g/mol. Its IUPAC name is 3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride
PubChem CID159047959
Molecular FormulaC33H32ClN5O2S2
Molecular Weight630.24 g/mol
Exact Mass629.17
IUPAC Name3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride
SMILESCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.Cl.NC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1
InChIInChI=1S/C17H16N2OS.C16H15N3OS.ClH/c1-12(15-5-7-21-11-15)8-17(20)19-16-3-2-14-10-18-6-4-13(14)9-16;17-15(13-4-6-21-10-13)8-16(20)19-14-2-1-12-9-18-5-3-11(12)7-14;/h2-7,9-12H,8H2,1H3,(H,19,20);1-7,9-10,15H,8,17H2,(H,19,20);1H
InChIKeyXPVINAVGRINMCA-UHFFFAOYSA-N
XLogP8.18
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.24
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride?
The IUPAC name of 3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride (CID 159047959) is 3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride?
The canonical SMILES for 3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride is CC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.Cl.NC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.
What is the InChIKey of 3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride?
The InChIKey is XPVINAVGRINMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS.C16H15N3OS.ClH/c1-12(15-5-7-21-11-15)8-17(20)19-16-3-2-14-10-18-6-4-13(14)9-16;17-15(13-4-6-21-10-13)8-16(20)19-14-2-1-12-9-18-5-3-11(12)7-14;/h2-7,9-12H,8H2,1H3,(H,19,20);1-7,9-10,15H,8,17H2,(H,19,20);1H.
What are the key properties of 3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride?
3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride has a molecular weight of 630.24 g/mol, XLogP of 8.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-isoquinolin-6-yl-3-thiophen-3-ylpropanamide;N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;hydrochloride is sourced from PubChem (CID 159047959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).