(4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one

C20H24N2O2S — CID 11302755

IUPAC(4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one
SMILESCCn1c2c(c(=O)n(CC)c1=S)[C@@H]1CCCC[C@]1(c1ccccc1)O2
InChIInChI=1S/C20H24N2O2S/c1-3-21-17(23)16-15-12-8-9-13-20(15,14-10-6-5-7-11-14)24-18(16)22(4-2)19(21)25/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3/t15-,20+/m0/s1
InChIKeyDYWZVSFYPLUNKA-MGPUTAFESA-N
MW356.49 g/mol
LogP4.36
Rot. Bonds3

About (4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one

(4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one (PubChem CID 11302755) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is (4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one
PubChem CID11302755
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name(4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one
SMILESCCn1c2c(c(=O)n(CC)c1=S)[C@@H]1CCCC[C@]1(c1ccccc1)O2
InChIInChI=1S/C20H24N2O2S/c1-3-21-17(23)16-15-12-8-9-13-20(15,14-10-6-5-7-11-14)24-18(16)22(4-2)19(21)25/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3/t15-,20+/m0/s1
InChIKeyDYWZVSFYPLUNKA-MGPUTAFESA-N
XLogP4.36
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

1,3,6-trimethyl-6-phenyl-5H-furo[2,3-d]pyrimidine-2,4-dione
CID 10802126
1,3-dimethyl-6,6-diphenyl-5H-furo[2,3-d]pyrimidine-2,4-dione
CID 11450454
(4bS,8aS)-1,3-dimethyl-8a-phenyl-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidine-2,4-dione
CID 21591766
(4bS,8aS)-8a-(4-chlorophenyl)-1,3-dimethyl-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidine-2,4-dione
CID 21591767
(4bS,8aS)-1,3-dimethyl-8a-(4-methylphenyl)-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidine-2,4-dione
CID 21591768
1,3-dimethyl-6,6-bis(4-methylphenyl)-5H-furo[2,3-d]pyrimidine-2,4-dione
CID 21591771
(4bS,8aS)-1,3-diethyl-8a-(4-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one
CID 21591776
(1S,9S)-4,6-diethyl-9-phenyl-5-sulfanylidene-8-oxa-4,6-diazatricyclo[7.5.0.02,7]tetradec-2(7)-en-3-one
CID 21591777
1,3-diethyl-6,6-diphenyl-2-sulfanylidene-5H-furo[2,3-d]pyrimidin-4-one
CID 21591778
6,6-bis(4-chlorophenyl)-1,3-diethyl-2-sulfanylidene-5H-furo[2,3-d]pyrimidin-4-one
CID 21591779
1,3-diethyl-6,6-bis(4-methylphenyl)-2-sulfanylidene-5H-furo[2,3-d]pyrimidin-4-one
CID 21591780
(1S,9S)-4,6-dimethyl-9-phenyl-8-oxa-4,6-diazatricyclo[7.5.0.02,7]tetradec-2(7)-ene-3,5-dione
CID 21591769

Frequently Asked Questions

What is the IUPAC name of (4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one?
The IUPAC name of (4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one (CID 11302755) is (4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one?
The canonical SMILES for (4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one is CCn1c2c(c(=O)n(CC)c1=S)[C@@H]1CCCC[C@]1(c1ccccc1)O2.
What is the InChIKey of (4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one?
The InChIKey is DYWZVSFYPLUNKA-MGPUTAFESA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-3-21-17(23)16-15-12-8-9-13-20(15,14-10-6-5-7-11-14)24-18(16)22(4-2)19(21)25/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3/t15-,20+/m0/s1.
What are the key properties of (4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one?
(4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one has a molecular weight of 356.49 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS)-1,3-diethyl-8a-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-4bH-[1]benzofuro[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11302755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).