benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane

C56H74F3N11O11S5 — CID 160921159

About benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane

benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane (PubChem CID 160921159) has the molecular formula C56H74F3N11O11S5 and a molecular weight of 1294.60 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane
• PubChem CID: 160921159
• Molecular Formula: C56H74F3N11O11S5
• Molecular Weight: 1294.60 g/mol
• Exact Mass: 1293.41
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane
• SMILES: CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2.S.S.[C-]#[N+]C[C@H]1CC(c2nc(SC)nc3c2CCN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CNCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H35N5O4S.C14H18F3N3O5S2.C14H17N3O2.2H2S/c1-28(2,3)37-26(34)32-13-12-22-23(17-32)30-25(38-5)31-24(22)20-11-14-33(21(15-20)16-29-4)27(35)36-18-19-9-7-6-8-10-19;1-13(2,3)24-12(21)20-6-5-8-9(7-20)18-11(26-4)19-10(8)25-27(22,23)14(15,16)17;1-15-9-13-10-16-7-8-17(13)14(18)19-11-12-5-3-2-4-6-12;;/h6-10,20-21H,11-18H2,1-3,5H3;5-7H2,1-4H3;2-6,13,16H,7-11H2;2*1H2/t20?,21-;;13-;;/m1.0../s1
• InChIKey: SSAWPSMUJDDBMO-MRKWORCNSA-N
• XLogP: 9.76
• TPSA: 233.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.60
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane (CID 160921159) is benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2.S.S.[C-]#[N+]C[C@H]1CC(c2nc(SC)nc3c2CCN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CNCCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane?

The InChIKey is SSAWPSMUJDDBMO-MRKWORCNSA-N. The full InChI is InChI=1S/C28H35N5O4S.C14H18F3N3O5S2.C14H17N3O2.2H2S/c1-28(2,3)37-26(34)32-13-12-22-23(17-32)30-25(38-5)31-24(22)20-11-14-33(21(15-20)16-29-4)27(35)36-18-19-9-7-6-8-10-19;1-13(2,3)24-12(21)20-6-5-8-9(7-20)18-11(26-4)19-10(8)25-27(22,23)14(15,16)17;1-15-9-13-10-16-7-8-17(13)14(18)19-11-12-5-3-2-4-6-12;;/h6-10,20-21H,11-18H2,1-3,5H3;5-7H2,1-4H3;2-6,13,16H,7-11H2;2*1H2/t20?,21-;;13-;;/m1.0../s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane?

benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane has a molecular weight of 1294.60 g/mol, XLogP of 9.76, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane is sourced from PubChem (CID 160921159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).