tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane

C88H111Cl4N13O20S8 — CID 176525397

About tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane

tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane (PubChem CID 176525397) has the molecular formula C88H111Cl4N13O20S8 and a molecular weight of 2069.27 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane
• PubChem CID: 176525397
• Molecular Formula: C88H111Cl4N13O20S8
• Molecular Weight: 2069.27 g/mol
• Exact Mass: 2065.46
• IUPAC Name: tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane
• SMILES: C.C.C.CC(C)(C)OC(=O)NC1=N[C@](C)(c2sc(-c3nnc(-c4ccccc4)o3)cc2Cl)CS(=O)(=O)C1(C)C.CC(C)(C)OC(=O)NC1=N[C@](C)(c2sc(C(=O)NCC(=O)c3ccccc3)cc2Cl)CS(=O)(=O)C1(C)C.CC(C)(C)OC(=O)NC1=N[C@](C)(c2sccc2Cl)CS(=O)(=O)C1(C)C.CC1(C)C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccccc4)o3)cc2Cl)CS1(=O)=O.O=C=O
• InChI: InChI=1S/C25H30ClN3O6S2.C24H27ClN4O5S2.C19H19ClN4O3S2.C16H23ClN2O4S2.CO2.3CH4/c1-23(2,3)35-22(32)28-21-24(4,5)37(33,34)14-25(6,29-21)19-16(26)12-18(36-19)20(31)27-13-17(30)15-10-8-7-9-11-15;1-22(2,3)34-21(30)26-20-23(4,5)36(31,32)13-24(6,27-20)17-15(25)12-16(35-17)19-29-28-18(33-19)14-10-8-7-9-11-14;1-18(2)17(21)22-19(3,10-29(18,25)26)14-12(20)9-13(28-14)16-24-23-15(27-16)11-7-5-4-6-8-11;1-14(2,3)23-13(20)18-12-15(4,5)25(21,22)9-16(6,19-12)11-10(17)7-8-24-11;2-1-3;;;/h7-12H,13-14H2,1-6H3,(H,27,31)(H,28,29,32);7-12H,13H2,1-6H3,(H,26,27,30);4-9H,10H2,1-3H3,(H2,21,22);7-8H,9H2,1-6H3,(H,18,19,20);;3*1H4/t25-;24-;19-;16-;;;;/m0000..../s1
• InChIKey: QKWHZPUPVXCBEL-QZIZAVBOSA-N
• XLogP: 18.79
• TPSA: 485.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 12
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2069.27
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane?

The IUPAC name of tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane (CID 176525397) is tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane.

What is the SMILES notation for tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane?

The canonical SMILES for tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane is C.C.C.CC(C)(C)OC(=O)NC1=N[C@](C)(c2sc(-c3nnc(-c4ccccc4)o3)cc2Cl)CS(=O)(=O)C1(C)C.CC(C)(C)OC(=O)NC1=N[C@](C)(c2sc(C(=O)NCC(=O)c3ccccc3)cc2Cl)CS(=O)(=O)C1(C)C.CC(C)(C)OC(=O)NC1=N[C@](C)(c2sccc2Cl)CS(=O)(=O)C1(C)C.CC1(C)C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccccc4)o3)cc2Cl)CS1(=O)=O.O=C=O.

What is the InChIKey of tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane?

The InChIKey is QKWHZPUPVXCBEL-QZIZAVBOSA-N. The full InChI is InChI=1S/C25H30ClN3O6S2.C24H27ClN4O5S2.C19H19ClN4O3S2.C16H23ClN2O4S2.CO2.3CH4/c1-23(2,3)35-22(32)28-21-24(4,5)37(33,34)14-25(6,29-21)19-16(26)12-18(36-19)20(31)27-13-17(30)15-10-8-7-9-11-15;1-22(2,3)34-21(30)26-20-23(4,5)36(31,32)13-24(6,27-20)17-15(25)12-16(35-17)19-29-28-18(33-19)14-10-8-7-9-11-14;1-18(2)17(21)22-19(3,10-29(18,25)26)14-12(20)9-13(28-14)16-24-23-15(27-16)11-7-5-4-6-8-11;1-14(2,3)23-13(20)18-12-15(4,5)25(21,22)9-16(6,19-12)11-10(17)7-8-24-11;2-1-3;;;/h7-12H,13-14H2,1-6H3,(H,27,31)(H,28,29,32);7-12H,13H2,1-6H3,(H,26,27,30);4-9H,10H2,1-3H3,(H2,21,22);7-8H,9H2,1-6H3,(H,18,19,20);;3*1H4/t25-;24-;19-;16-;;;;/m0000..../s1.

What are the key properties of tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane?

tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane has a molecular weight of 2069.27 g/mol, XLogP of 18.79, 12 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane is sourced from PubChem (CID 176525397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).