1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C52H56N6O4S2 — CID 156810430

About 1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810430) has the molecular formula C52H56N6O4S2 and a molecular weight of 893.19 g/mol. Its IUPAC name is 1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 156810430
• Molecular Formula: C52H56N6O4S2
• Molecular Weight: 893.19 g/mol
• Exact Mass: 892.38
• IUPAC Name: 1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(C)cc2[C@@H](c2ccccc2-c2ccc(OCCN(C)Cc3cccc(-c4ccc(OCCN(C)C)nc4)c3[C@H]3CN(C(=O)C=C)Cc4sc(C)cc43)nc2)C1
• InChI: InChI=1S/C52H56N6O4S2/c1-8-50(59)57-30-44(42-25-34(3)63-46(42)32-57)41-15-11-10-14-39(41)36-17-19-49(53-27-36)62-24-22-56(7)29-38-13-12-16-40(37-18-20-48(54-28-37)61-23-21-55(5)6)52(38)45-31-58(51(60)9-2)33-47-43(45)26-35(4)64-47/h8-20,25-28,44-45H,1-2,21-24,29-33H2,3-7H3/t44-,45+/m1/s1
• InChIKey: FIEQWNQNHCTMIF-UVTBUIGASA-N
• XLogP: 9.32
• TPSA: 91.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.19
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810430) is 1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(C)cc2[C@@H](c2ccccc2-c2ccc(OCCN(C)Cc3cccc(-c4ccc(OCCN(C)C)nc4)c3[C@H]3CN(C(=O)C=C)Cc4sc(C)cc43)nc2)C1.

What is the InChIKey of 1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The InChIKey is FIEQWNQNHCTMIF-UVTBUIGASA-N. The full InChI is InChI=1S/C52H56N6O4S2/c1-8-50(59)57-30-44(42-25-34(3)63-46(42)32-57)41-15-11-10-14-39(41)36-17-19-49(53-27-36)62-24-22-56(7)29-38-13-12-16-40(37-18-20-48(54-28-37)61-23-21-55(5)6)52(38)45-31-58(51(60)9-2)33-47-43(45)26-35(4)64-47/h8-20,25-28,44-45H,1-2,21-24,29-33H2,3-7H3/t44-,45+/m1/s1.

What are the key properties of 1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 893.19 g/mol, XLogP of 9.32, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[2-[6-[2-[[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]methyl-methylamino]ethoxy]-3-pyridinyl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).