tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate

C36H49N9O3S2 — CID 162494768

About tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 162494768) has the molecular formula C36H49N9O3S2 and a molecular weight of 719.98 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 162494768
• Molecular Formula: C36H49N9O3S2
• Molecular Weight: 719.98 g/mol
• Exact Mass: 719.34
• IUPAC Name: tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: C[C@H](Oc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2cc([C@@]3(C)CCCc4sc(/N=C/N(C)C)c(C#N)c43)sn2)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C36H49N9O3S2/c1-23(26-11-10-14-43(26)8)47-30-20-29(44-15-17-45(18-16-44)34(46)48-35(2,3)4)39-32(40-30)25-19-28(50-41-25)36(5)13-9-12-27-31(36)24(21-37)33(49-27)38-22-42(6)7/h19-20,22-23,26H,9-18H2,1-8H3/b38-22+/t23-,26-,36+/m0/s1
• InChIKey: AMEDPTFYTSYUKP-QXPXOLMASA-N
• XLogP: 6.32
• TPSA: 123.31 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.98
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate (CID 162494768) is tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@H](Oc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2cc([C@@]3(C)CCCc4sc(/N=C/N(C)C)c(C#N)c43)sn2)n1)[C@@H]1CCCN1C.

What is the InChIKey of tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is AMEDPTFYTSYUKP-QXPXOLMASA-N. The full InChI is InChI=1S/C36H49N9O3S2/c1-23(26-11-10-14-43(26)8)47-30-20-29(44-15-17-45(18-16-44)34(46)48-35(2,3)4)39-32(40-30)25-19-28(50-41-25)36(5)13-9-12-27-31(36)24(21-37)33(49-27)38-22-42(6)7/h19-20,22-23,26H,9-18H2,1-8H3/b38-22+/t23-,26-,36+/m0/s1.

What are the key properties of tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 719.98 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162494768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).