benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C121H114Cl2N18O11S4 — CID 167595264

About benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 167595264) has the molecular formula C121H114Cl2N18O11S4 and a molecular weight of 2195.53 g/mol. Its IUPAC name is benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• PubChem CID: 167595264
• Molecular Formula: C121H114Cl2N18O11S4
• Molecular Weight: 2195.53 g/mol
• Exact Mass: 2192.72
• IUPAC Name: benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• SMILES: CSc1nc2c(c(OCc3ccccc3)n1)COC(c1cccc3cccc(C)c13)C2.[C-]#[N+]C[C@@H]1CN(c2nc(SC)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2cncc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/2C32H30ClN5O3S.C31H30N6O3S.C26H24N2O2S/c2*1-34-17-23-18-37(14-15-38(23)32(39)41-19-21-8-4-3-5-9-21)30-25-20-40-28(16-27(25)35-31(36-30)42-2)24-12-6-10-22-11-7-13-26(33)29(22)24;1-32-16-23-18-36(12-13-37(23)31(38)40-19-21-8-4-3-5-9-21)29-26-20-39-28(14-27(26)34-30(35-29)41-2)25-17-33-15-22-10-6-7-11-24(22)25;1-17-8-6-11-19-12-7-13-20(24(17)19)23-14-22-21(16-29-23)25(28-26(27-22)31-2)30-15-18-9-4-3-5-10-18/h2*3-13,23,28H,14-20H2,2H3;3-11,15,17,23,28H,12-14,16,18-20H2,2H3;3-13,23H,14-16H2,1-2H3/t23-,28+;23-,28-;23-,28?;/m100./s1
• InChIKey: IZBPHEUGFGSBMJ-GOUQBYRESA-N
• XLogP: 24.49
• TPSA: 273.58 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2195.53
LogP ≤ 5	24.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The IUPAC name of benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 167595264) is benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

What is the SMILES notation for benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The canonical SMILES for benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is CSc1nc2c(c(OCc3ccccc3)n1)COC(c1cccc3cccc(C)c13)C2.[C-]#[N+]C[C@@H]1CN(c2nc(SC)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2cncc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The InChIKey is IZBPHEUGFGSBMJ-GOUQBYRESA-N. The full InChI is InChI=1S/2C32H30ClN5O3S.C31H30N6O3S.C26H24N2O2S/c2*1-34-17-23-18-37(14-15-38(23)32(39)41-19-21-8-4-3-5-9-21)30-25-20-40-28(16-27(25)35-31(36-30)42-2)24-12-6-10-22-11-7-13-26(33)29(22)24;1-32-16-23-18-36(12-13-37(23)31(38)40-19-21-8-4-3-5-9-21)29-26-20-39-28(14-27(26)34-30(35-29)41-2)25-17-33-15-22-10-6-7-11-24(22)25;1-17-8-6-11-19-12-7-13-20(24(17)19)23-14-22-21(16-29-23)25(28-26(27-22)31-2)30-15-18-9-4-3-5-10-18/h2*3-13,23,28H,14-20H2,2H3;3-11,15,17,23,28H,12-14,16,18-20H2,2H3;3-13,23H,14-16H2,1-2H3/t23-,28+;23-,28-;23-,28?;/m100./s1.

What are the key properties of benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 2195.53 g/mol, XLogP of 24.49, 23 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 167595264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).