(3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid

C24H23N3O5S — CID 87141820

About (3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid

(3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 87141820) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is (3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid
• PubChem CID: 87141820
• Molecular Formula: C24H23N3O5S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.14
• IUPAC Name: (3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)Nc1cccn(CC2=CC=CCC2=S)c1=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H23N3O5S/c28-22(29)13-19(15-7-8-20-16(12-15)9-11-32-20)26-24(31)25-18-5-3-10-27(23(18)30)14-17-4-1-2-6-21(17)33/h1-5,7-8,10,12,19H,6,9,11,13-14H2,(H,28,29)(H2,25,26,31)/t19-/m0/s1
• InChIKey: DLDZISIIMMXGGO-IBGZPJMESA-N
• XLogP: 3.38
• TPSA: 109.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid?

The IUPAC name of (3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid (CID 87141820) is (3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid.

What is the SMILES notation for (3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid?

The canonical SMILES for (3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid is O=C(O)C[C@H](NC(=O)Nc1cccn(CC2=CC=CCC2=S)c1=O)c1ccc2c(c1)CCO2.

What is the InChIKey of (3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid?

The InChIKey is DLDZISIIMMXGGO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23N3O5S/c28-22(29)13-19(15-7-8-20-16(12-15)9-11-32-20)26-24(31)25-18-5-3-10-27(23(18)30)14-17-4-1-2-6-21(17)33/h1-5,7-8,10,12,19H,6,9,11,13-14H2,(H,28,29)(H2,25,26,31)/t19-/m0/s1.

What are the key properties of (3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid?

(3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 465.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 87141820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).