[(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium

C31H34F4LrN5O2S- — CID 178010018

About [(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium

[(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium (PubChem CID 178010018) has the molecular formula C31H34F4LrN5O2S- and a molecular weight of 878.70 g/mol. Its IUPAC name is [(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium.

Molecular Properties

• Compound Name: [(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium
• PubChem CID: 178010018
• Molecular Formula: C31H34F4LrN5O2S-
• Molecular Weight: 878.70 g/mol
• Exact Mass: 878.35
• IUPAC Name: [(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium
• SMILES: C=C(c1nc(/C=C/CNc2ccc(C(=O)NC)cc2OC)cc2c(N[C@@]3(C[S-])CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.[Lr]
• InChI: InChI=1S/C31H35F4N5O2S.Lr/c1-19(31(33,34)35)28-22-8-5-9-24(39-30(18-43)12-14-40(3)17-27(30)32)23(22)16-21(38-28)7-6-13-37-25-11-10-20(29(41)36-2)15-26(25)42-4;/h5-11,15-16,27,37,39,43H,1,12-14,17-18H2,2-4H3,(H,36,41);/p-1/b7-6+;/t27-,30+;/m0./s1
• InChIKey: WFAUBLOUUXIFCI-UQZSIKBLSA-M
• XLogP: 5.68
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.70
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium?

The IUPAC name of [(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium (CID 178010018) is [(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium.

What is the SMILES notation for [(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium?

The canonical SMILES for [(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium is C=C(c1nc(/C=C/CNc2ccc(C(=O)NC)cc2OC)cc2c(N[C@@]3(C[S-])CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.[Lr].

What is the InChIKey of [(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium?

The InChIKey is WFAUBLOUUXIFCI-UQZSIKBLSA-M. The full InChI is InChI=1S/C31H35F4N5O2S.Lr/c1-19(31(33,34)35)28-22-8-5-9-24(39-30(18-43)12-14-40(3)17-27(30)32)23(22)16-21(38-28)7-6-13-37-25-11-10-20(29(41)36-2)15-26(25)42-4;/h5-11,15-16,27,37,39,43H,1,12-14,17-18H2,2-4H3,(H,36,41);/p-1/b7-6+;/t27-,30+;/m0./s1.

What are the key properties of [(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium?

[(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium has a molecular weight of 878.70 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-3-fluoro-4-[[3-[(E)-3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-enyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-yl]amino]-1-methylpiperidin-4-yl]methanethiolate;lawrencium is sourced from PubChem (CID 178010018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).