(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide

C19H13N5O5S — CID 124632125

IUPAC(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide
SMILESO=C(Nc1nc(=S)[nH][nH]1)C(=O)[C@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C19H13N5O5S/c25-13(9-5-7-20-8-6-9)12(14(26)16(27)21-18-22-19(30)24-23-18)15-10-3-1-2-4-11(10)17(28)29-15/h1-8,12,15H,(H3,21,22,23,24,27,30)/t12-,15-/m0/s1
InChIKeyCLRAYLKWXAPCGD-WFASDCNBSA-N
MW423.41 g/mol
LogP1.78
Rot. Bonds6

About (3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide

(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide (PubChem CID 124632125) has the molecular formula C19H13N5O5S and a molecular weight of 423.41 g/mol. Its IUPAC name is (3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide.

Molecular Properties

Compound Name(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide
PubChem CID124632125
Molecular FormulaC19H13N5O5S
Molecular Weight423.41 g/mol
Exact Mass423.06
IUPAC Name(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide
SMILESO=C(Nc1nc(=S)[nH][nH]1)C(=O)[C@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C19H13N5O5S/c25-13(9-5-7-20-8-6-9)12(14(26)16(27)21-18-22-19(30)24-23-18)15-10-3-1-2-4-11(10)17(28)29-15/h1-8,12,15H,(H3,21,22,23,24,27,30)/t12-,15-/m0/s1
InChIKeyCLRAYLKWXAPCGD-WFASDCNBSA-N
XLogP1.78
TPSA146.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide?
The IUPAC name of (3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide (CID 124632125) is (3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide.
What is the SMILES notation for (3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide?
The canonical SMILES for (3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide is O=C(Nc1nc(=S)[nH][nH]1)C(=O)[C@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21.
What is the InChIKey of (3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide?
The InChIKey is CLRAYLKWXAPCGD-WFASDCNBSA-N. The full InChI is InChI=1S/C19H13N5O5S/c25-13(9-5-7-20-8-6-9)12(14(26)16(27)21-18-22-19(30)24-23-18)15-10-3-1-2-4-11(10)17(28)29-15/h1-8,12,15H,(H3,21,22,23,24,27,30)/t12-,15-/m0/s1.
What are the key properties of (3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide?
(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide has a molecular weight of 423.41 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide is sourced from PubChem (CID 124632125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).