1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea

C23H21FN4O2S2 — CID 142210827

About 1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea

1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea (PubChem CID 142210827) has the molecular formula C23H21FN4O2S2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea
• PubChem CID: 142210827
• Molecular Formula: C23H21FN4O2S2
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.11
• IUPAC Name: 1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea
• SMILES: C=C(S/C=C\C)SNC(=O)Nc1ccc(-n2ccc3cc4c(cc3c2=O)CCN4)c(F)c1
• InChI: InChI=1S/C23H21FN4O2S2/c1-3-10-31-14(2)32-27-23(30)26-17-4-5-21(19(24)13-17)28-9-7-15-12-20-16(6-8-25-20)11-18(15)22(28)29/h3-5,7,9-13,25H,2,6,8H2,1H3,(H2,26,27,30)/b10-3-
• InChIKey: JSVRRMKNIQPPQN-KMKOMSMNSA-N
• XLogP: 5.61
• TPSA: 75.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea?

The IUPAC name of 1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea (CID 142210827) is 1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea.

What is the SMILES notation for 1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea?

The canonical SMILES for 1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea is C=C(S/C=C\C)SNC(=O)Nc1ccc(-n2ccc3cc4c(cc3c2=O)CCN4)c(F)c1.

What is the InChIKey of 1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea?

The InChIKey is JSVRRMKNIQPPQN-KMKOMSMNSA-N. The full InChI is InChI=1S/C23H21FN4O2S2/c1-3-10-31-14(2)32-27-23(30)26-17-4-5-21(19(24)13-17)28-9-7-15-12-20-16(6-8-25-20)11-18(15)22(28)29/h3-5,7,9-13,25H,2,6,8H2,1H3,(H2,26,27,30)/b10-3-.

What are the key properties of 1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea?

1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea has a molecular weight of 468.58 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea is sourced from PubChem (CID 142210827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).