3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C23H19N3O2S2 — CID 4194545

IUPAC3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C23H19N3O2S2/c27-21(25-11-9-16-3-1-2-4-18(16)14-25)17-7-5-15(6-8-17)13-26-22(28)20-19(10-12-30-20)24-23(26)29/h1-8,10,12H,9,11,13-14H2,(H,24,29)
InChIKeyAZMJRCBRZVUNDK-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.37
Rot. Bonds3

About 3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 4194545) has the molecular formula C23H19N3O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID4194545
Molecular FormulaC23H19N3O2S2
Molecular Weight433.56 g/mol
Exact Mass433.09
IUPAC Name3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C23H19N3O2S2/c27-21(25-11-9-16-3-1-2-4-18(16)14-25)17-7-5-15(6-8-17)13-26-22(28)20-19(10-12-30-20)24-23(26)29/h1-8,10,12H,9,11,13-14H2,(H,24,29)
InChIKeyAZMJRCBRZVUNDK-UHFFFAOYSA-N
XLogP4.37
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 4194545) is 3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is O=C(c1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AZMJRCBRZVUNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S2/c27-21(25-11-9-16-3-1-2-4-18(16)14-25)17-7-5-15(6-8-17)13-26-22(28)20-19(10-12-30-20)24-23(26)29/h1-8,10,12H,9,11,13-14H2,(H,24,29).
What are the key properties of 3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 433.56 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4194545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).