(E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

C98H102F4N22O12S4 — CID 158642485

About (E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

(E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 158642485) has the molecular formula C98H102F4N22O12S4 and a molecular weight of 1984.30 g/mol. Its IUPAC name is (E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 158642485
• Molecular Formula: C98H102F4N22O12S4
• Molecular Weight: 1984.30 g/mol
• Exact Mass: 1982.69
• IUPAC Name: (E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](c2cc(-c3cc4c(F)c(OC)cc(OC)c4s3)c3c(N)ncnn23)C1.C=CC(=O)N1CC[C@H](c2cc(-c3cc4c(F)c(OC)cc(OC)c4s3)c3c(N)ncnn23)C1.COc1cc(OC)c2sc(-c3cc([C@@H]4CCN(C(=O)/C=C/CN(C)C)C4)n4ncnc(N)c34)cc2c1F.COc1cc(OC)c2sc(-c3cc([C@H]4CCN(C(=O)/C=C/CN(C)C)C4)n4ncnc(N)c34)cc2c1F
• InChI: InChI=1S/2C26H29FN6O3S.2C23H22FN5O3S/c2*1-31(2)8-5-6-22(34)32-9-7-15(13-32)18-10-16(24-26(28)29-14-30-33(18)24)21-11-17-23(27)19(35-3)12-20(36-4)25(17)37-21;2*1-4-19(30)28-6-5-12(10-28)15-7-13(21-23(25)26-11-27-29(15)21)18-8-14-20(24)16(31-2)9-17(32-3)22(14)33-18/h2*5-6,10-12,14-15H,7-9,13H2,1-4H3,(H2,28,29,30);2*4,7-9,11-12H,1,5-6,10H2,2-3H3,(H2,25,26,27)/b2*6-5+;;/t2*15-;2*12-/m1010/s1
• InChIKey: IAOGYUIZCZSZTO-WYTNRFMKSA-N
• XLogP: 15.27
• TPSA: 386.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1984.30
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 158642485) is (E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](c2cc(-c3cc4c(F)c(OC)cc(OC)c4s3)c3c(N)ncnn23)C1.C=CC(=O)N1CC[C@H](c2cc(-c3cc4c(F)c(OC)cc(OC)c4s3)c3c(N)ncnn23)C1.COc1cc(OC)c2sc(-c3cc([C@@H]4CCN(C(=O)/C=C/CN(C)C)C4)n4ncnc(N)c34)cc2c1F.COc1cc(OC)c2sc(-c3cc([C@H]4CCN(C(=O)/C=C/CN(C)C)C4)n4ncnc(N)c34)cc2c1F.

What is the InChIKey of (E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is IAOGYUIZCZSZTO-WYTNRFMKSA-N. The full InChI is InChI=1S/2C26H29FN6O3S.2C23H22FN5O3S/c2*1-31(2)8-5-6-22(34)32-9-7-15(13-32)18-10-16(24-26(28)29-14-30-33(18)24)21-11-17-23(27)19(35-3)12-20(36-4)25(17)37-21;2*1-4-19(30)28-6-5-12(10-28)15-7-13(21-23(25)26-11-27-29(15)21)18-8-14-20(24)16(31-2)9-17(32-3)22(14)33-18/h2*5-6,10-12,14-15H,7-9,13H2,1-4H3,(H2,28,29,30);2*4,7-9,11-12H,1,5-6,10H2,2-3H3,(H2,25,26,27)/b2*6-5+;;/t2*15-;2*12-/m1010/s1.

What are the key properties of (E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

(E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 1984.30 g/mol, XLogP of 15.27, 24 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158642485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).