acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene

C46H56ClF3N6O7S2 — CID 143879802

About acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene

acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene (PubChem CID 143879802) has the molecular formula C46H56ClF3N6O7S2 and a molecular weight of 961.57 g/mol. Its IUPAC name is acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene.

Molecular Properties

• Compound Name: acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene
• PubChem CID: 143879802
• Molecular Formula: C46H56ClF3N6O7S2
• Molecular Weight: 961.57 g/mol
• Exact Mass: 960.33
• IUPAC Name: acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene
• SMILES: C#C.C#C.C=C.C=C.CC(C)(C)[C@H](Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1)C(=O)N1CCC[C@H]1C(=O)NC1CC1.COc1c[nH]c(=O)c2cc(Cl)ccc12.O=CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C24H29F3N4O2S.C10H8ClNO2.C4H7NO3S.2C2H4.2C2H2/c1-23(2,3)19(21(33)31-12-4-5-18(31)20(32)28-16-10-11-16)30-22-29-17(13-34-22)14-6-8-15(9-7-14)24(25,26)27;1-14-9-5-12-10(13)8-4-6(11)2-3-7(8)9;6-3-5-9(7,8)4-1-2-4;4*1-2/h6-9,13,16,18-19H,4-5,10-12H2,1-3H3,(H,28,32)(H,29,30);2-5H,1H3,(H,12,13);3-4H,1-2H2,(H,5,6);2*1-2H2;2*1-2H/t18-,19+;;;;;;/m0....../s1
• InChIKey: FMRWWYLPIZHKEF-PKROFXGJSA-N
• XLogP: 8.44
• TPSA: 179.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.57
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene?

The IUPAC name of acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene (CID 143879802) is acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene.

What is the SMILES notation for acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene?

The canonical SMILES for acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene is C#C.C#C.C=C.C=C.CC(C)(C)[C@H](Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1)C(=O)N1CCC[C@H]1C(=O)NC1CC1.COc1c[nH]c(=O)c2cc(Cl)ccc12.O=CNS(=O)(=O)C1CC1.

What is the InChIKey of acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene?

The InChIKey is FMRWWYLPIZHKEF-PKROFXGJSA-N. The full InChI is InChI=1S/C24H29F3N4O2S.C10H8ClNO2.C4H7NO3S.2C2H4.2C2H2/c1-23(2,3)19(21(33)31-12-4-5-18(31)20(32)28-16-10-11-16)30-22-29-17(13-34-22)14-6-8-15(9-7-14)24(25,26)27;1-14-9-5-12-10(13)8-4-6(11)2-3-7(8)9;6-3-5-9(7,8)4-1-2-4;4*1-2/h6-9,13,16,18-19H,4-5,10-12H2,1-3H3,(H,28,32)(H,29,30);2-5H,1H3,(H,12,13);3-4H,1-2H2,(H,5,6);2*1-2H2;2*1-2H/t18-,19+;;;;;;/m0....../s1.

What are the key properties of acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene?

acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene has a molecular weight of 961.57 g/mol, XLogP of 8.44, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene is sourced from PubChem (CID 143879802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).