(2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid

C16H20N2O3S — CID 51346938

IUPAC(2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid
SMILESCC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CS)C(=O)O
InChIInChI=1S/C16H20N2O3S/c1-16(2)17-8-11-6-4-3-5-10(11)7-12(17)14(19)18(16)13(9-22)15(20)21/h3-6,12-13,22H,7-9H2,1-2H3,(H,20,21)/t12-,13-/m0/s1
InChIKeyLBHCVIRWTYASFB-STQMWFEESA-N
MW320.41 g/mol
LogP1.37
Rot. Bonds3

About (2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid

(2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid (PubChem CID 51346938) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid
PubChem CID51346938
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid
SMILESCC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CS)C(=O)O
InChIInChI=1S/C16H20N2O3S/c1-16(2)17-8-11-6-4-3-5-10(11)7-12(17)14(19)18(16)13(9-22)15(20)21/h3-6,12-13,22H,7-9H2,1-2H3,(H,20,21)/t12-,13-/m0/s1
InChIKeyLBHCVIRWTYASFB-STQMWFEESA-N
XLogP1.37
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid (CID 51346938) is (2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid is CC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid?
The InChIKey is LBHCVIRWTYASFB-STQMWFEESA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-16(2)17-8-11-6-4-3-5-10(11)7-12(17)14(19)18(16)13(9-22)15(20)21/h3-6,12-13,22H,7-9H2,1-2H3,(H,20,21)/t12-,13-/m0/s1.
What are the key properties of (2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid?
(2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid has a molecular weight of 320.41 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-sulfanylpropanoic acid is sourced from PubChem (CID 51346938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).