tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

C26H33ClN8O4S — CID 168833399

About tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 168833399) has the molecular formula C26H33ClN8O4S and a molecular weight of 589.12 g/mol. Its IUPAC name is tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 168833399
• Molecular Formula: C26H33ClN8O4S
• Molecular Weight: 589.12 g/mol
• Exact Mass: 588.20
• IUPAC Name: tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2cc(/C(N)=N/OC(=O)[C@@]3(C)CCCc4sc(N)c(C#N)c43)nc(Cl)n2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H33ClN8O4S/c1-14-13-34(9-10-35(14)24(37)38-25(2,3)4)18-11-16(31-23(27)32-18)20(29)33-39-22(36)26(5)8-6-7-17-19(26)15(12-28)21(30)40-17/h11,14H,6-10,13,30H2,1-5H3,(H2,29,33)/t14-,26+/m1/s1
• InChIKey: FHYUIKGKNIJXOP-PTFIGZPYSA-N
• XLogP: 3.55
• TPSA: 173.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.12
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (CID 168833399) is tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2cc(/C(N)=N/OC(=O)[C@@]3(C)CCCc4sc(N)c(C#N)c43)nc(Cl)n2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is FHYUIKGKNIJXOP-PTFIGZPYSA-N. The full InChI is InChI=1S/C26H33ClN8O4S/c1-14-13-34(9-10-35(14)24(37)38-25(2,3)4)18-11-16(31-23(27)32-18)20(29)33-39-22(36)26(5)8-6-7-17-19(26)15(12-28)21(30)40-17/h11,14H,6-10,13,30H2,1-5H3,(H2,29,33)/t14-,26+/m1/s1.

What are the key properties of tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 589.12 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 168833399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).