4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C25H24N6O3S — CID 41142947

About 4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 41142947) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

• Compound Name: 4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
• PubChem CID: 41142947
• Molecular Formula: C25H24N6O3S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.16
• IUPAC Name: 4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
• SMILES: C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)N1c2ccccc2NC(=O)C1(C)C
• InChI: InChI=1S/C25H24N6O3S/c1-16(22(32)31-20-11-5-4-10-19(20)27-23(33)25(31,2)3)35-24-29-28-21(17-8-6-12-26-14-17)30(24)15-18-9-7-13-34-18/h4-14,16H,15H2,1-3H3,(H,27,33)/t16-/m1/s1
• InChIKey: DAJTTWVJQKSWBT-MRXNPFEDSA-N
• XLogP: 4.23
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?

The IUPAC name of 4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 41142947) is 4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

What is the SMILES notation for 4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?

The canonical SMILES for 4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)N1c2ccccc2NC(=O)C1(C)C.

What is the InChIKey of 4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?

The InChIKey is DAJTTWVJQKSWBT-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-16(22(32)31-20-11-5-4-10-19(20)27-23(33)25(31,2)3)35-24-29-28-21(17-8-6-12-26-14-17)30(24)15-18-9-7-13-34-18/h4-14,16H,15H2,1-3H3,(H,27,33)/t16-/m1/s1.

What are the key properties of 4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?

4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 488.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 41142947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).