1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide

C18H20N4O3S — CID 138679914

IUPAC1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide
SMILESCC(C)Oc1cc2c(N3C[C@@H]4OC(=O)N[C@@H]4C3)nccc2cc1C(N)=S
InChIInChI=1S/C18H20N4O3S/c1-9(2)24-14-6-11-10(5-12(14)16(19)26)3-4-20-17(11)22-7-13-15(8-22)25-18(23)21-13/h3-6,9,13,15H,7-8H2,1-2H3,(H2,19,26)(H,21,23)/t13-,15+/m1/s1
InChIKeyCSVILNFQVGCTCL-HIFRSBDPSA-N
MW372.45 g/mol
LogP1.95
Rot. Bonds4

About 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide

1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide (PubChem CID 138679914) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide.

Molecular Properties

Compound Name1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide
PubChem CID138679914
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide
SMILESCC(C)Oc1cc2c(N3C[C@@H]4OC(=O)N[C@@H]4C3)nccc2cc1C(N)=S
InChIInChI=1S/C18H20N4O3S/c1-9(2)24-14-6-11-10(5-12(14)16(19)26)3-4-20-17(11)22-7-13-15(8-22)25-18(23)21-13/h3-6,9,13,15H,7-8H2,1-2H3,(H2,19,26)(H,21,23)/t13-,15+/m1/s1
InChIKeyCSVILNFQVGCTCL-HIFRSBDPSA-N
XLogP1.95
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide?
The IUPAC name of 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide (CID 138679914) is 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide.
What is the SMILES notation for 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide?
The canonical SMILES for 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide is CC(C)Oc1cc2c(N3C[C@@H]4OC(=O)N[C@@H]4C3)nccc2cc1C(N)=S.
What is the InChIKey of 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide?
The InChIKey is CSVILNFQVGCTCL-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-9(2)24-14-6-11-10(5-12(14)16(19)26)3-4-20-17(11)22-7-13-15(8-22)25-18(23)21-13/h3-6,9,13,15H,7-8H2,1-2H3,(H2,19,26)(H,21,23)/t13-,15+/m1/s1.
What are the key properties of 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide?
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide has a molecular weight of 372.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide is sourced from PubChem (CID 138679914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).