(5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

C12H8N4O3S — CID 8613603

About (5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

(5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 8613603) has the molecular formula C12H8N4O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is (5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: (5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 8613603
• Molecular Formula: C12H8N4O3S
• Molecular Weight: 288.29 g/mol
• Exact Mass: 288.03
• IUPAC Name: (5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
• SMILES: N#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2[C@H]1c1ccco1
• InChI: InChI=1S/C12H8N4O3S/c13-4-5-7(6-2-1-3-18-6)8-10(17)15-12(20)16-11(8)19-9(5)14/h1-3,7H,14H2,(H2,15,16,17,20)/t7-/m1/s1
• InChIKey: VFZYIQCKIKNRPR-SSDOTTSWSA-N
• XLogP: 1.24
• TPSA: 120.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.29
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of (5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 8613603) is (5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for (5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for (5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is N#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2[C@H]1c1ccco1.

What is the InChIKey of (5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is VFZYIQCKIKNRPR-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H8N4O3S/c13-4-5-7(6-2-1-3-18-6)8-10(17)15-12(20)16-11(8)19-9(5)14/h1-3,7H,14H2,(H2,15,16,17,20)/t7-/m1/s1.

What are the key properties of (5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?

(5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 288.29 g/mol, XLogP of 1.24, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 8613603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).