(3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide

C19H19N3O2S — CID 26072257

IUPAC(3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@H](CC(=O)NCc1nccc2ccccc12)c1cccs1
InChIInChI=1S/C19H19N3O2S/c1-13(23)22-16(18-7-4-10-25-18)11-19(24)21-12-17-15-6-3-2-5-14(15)8-9-20-17/h2-10,16H,11-12H2,1H3,(H,21,24)(H,22,23)/t16-/m1/s1
InChIKeySHHHUBBJYTUFIK-MRXNPFEDSA-N
MW353.45 g/mol
LogP3.18
Rot. Bonds6

About (3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide

(3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide (PubChem CID 26072257) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is (3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide
PubChem CID26072257
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name(3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@H](CC(=O)NCc1nccc2ccccc12)c1cccs1
InChIInChI=1S/C19H19N3O2S/c1-13(23)22-16(18-7-4-10-25-18)11-19(24)21-12-17-15-6-3-2-5-14(15)8-9-20-17/h2-10,16H,11-12H2,1H3,(H,21,24)(H,22,23)/t16-/m1/s1
InChIKeySHHHUBBJYTUFIK-MRXNPFEDSA-N
XLogP3.18
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-acetamido-3-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 41435480
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
3-acetamido-N-(1-benzothiophen-3-ylmethyl)-3-thiophen-2-ylpropanamide
CID 71894859
N-(isoquinolin-1-ylmethyl)acetamide
CID 20717922
(3S)-3-acetamido-N-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-2-ylpropanamide
CID 38535821
3-acetamido-N-[(2-chlorophenyl)methyl]-3-thiophen-2-ylpropanamide
CID 42931061
N-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]ethyl]-2-methylpropanamide
CID 43039868
3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride
CID 119839728
3-acetamido-N-(2-methylprop-2-enyl)-3-thiophen-2-ylpropanamide
CID 114618717
N-[3-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903975
3-acetamido-N-[2-(1H-imidazol-2-yl)ethyl]-3-thiophen-2-ylpropanamide
CID 115668650
3-acetamido-N-(2,3-dihydroxypropyl)-3-thiophen-2-ylpropanamide
CID 66174989

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide?
The IUPAC name of (3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide (CID 26072257) is (3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide?
The canonical SMILES for (3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide is CC(=O)N[C@H](CC(=O)NCc1nccc2ccccc12)c1cccs1.
What is the InChIKey of (3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide?
The InChIKey is SHHHUBBJYTUFIK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-13(23)22-16(18-7-4-10-25-18)11-19(24)21-12-17-15-6-3-2-5-14(15)8-9-20-17/h2-10,16H,11-12H2,1H3,(H,21,24)(H,22,23)/t16-/m1/s1.
What are the key properties of (3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide?
(3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide has a molecular weight of 353.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-N-(isoquinolin-1-ylmethyl)-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 26072257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).