5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one

C18H19N3O2S — CID 70753560

IUPAC5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCC1=CC[C@@H]2CN(C(=O)c3cnc(-c4cccs4)[nH]c3=O)C[C@@H]2C1
InChIInChI=1S/C18H19N3O2S/c1-11-4-5-12-9-21(10-13(12)7-11)18(23)14-8-19-16(20-17(14)22)15-3-2-6-24-15/h2-4,6,8,12-13H,5,7,9-10H2,1H3,(H,19,20,22)/t12-,13+/m1/s1
InChIKeyGGECESWQGNHDPY-OLZOCXBDSA-N
MW341.44 g/mol
LogP2.93
Rot. Bonds2

About 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one

5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 70753560) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID70753560
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCC1=CC[C@@H]2CN(C(=O)c3cnc(-c4cccs4)[nH]c3=O)C[C@@H]2C1
InChIInChI=1S/C18H19N3O2S/c1-11-4-5-12-9-21(10-13(12)7-11)18(23)14-8-19-16(20-17(14)22)15-3-2-6-24-15/h2-4,6,8,12-13H,5,7,9-10H2,1H3,(H,19,20,22)/t12-,13+/m1/s1
InChIKeyGGECESWQGNHDPY-OLZOCXBDSA-N
XLogP2.93
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one (CID 70753560) is 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one is CC1=CC[C@@H]2CN(C(=O)c3cnc(-c4cccs4)[nH]c3=O)C[C@@H]2C1.
What is the InChIKey of 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is GGECESWQGNHDPY-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-11-4-5-12-9-21(10-13(12)7-11)18(23)14-8-19-16(20-17(14)22)15-3-2-6-24-15/h2-4,6,8,12-13H,5,7,9-10H2,1H3,(H,19,20,22)/t12-,13+/m1/s1.
What are the key properties of 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one?
5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 341.44 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 70753560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).