(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate

C44H48N10O8S4 — CID 159633222

About (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate

(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate (PubChem CID 159633222) has the molecular formula C44H48N10O8S4 and a molecular weight of 973.20 g/mol. Its IUPAC name is (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate.

Molecular Properties

• Compound Name: (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate
• PubChem CID: 159633222
• Molecular Formula: C44H48N10O8S4
• Molecular Weight: 973.20 g/mol
• Exact Mass: 972.25
• IUPAC Name: (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate
• SMILES: CC[C@@H]1C[C@H](S(=O)(=O)O)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CC[C@@H]1C[C@H](SC(C)=O)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
• InChI: InChI=1S/C23H25N5O3S2.C21H23N5O5S2/c1-4-16-11-17(32-15(3)29)12-19(16)22-26-25-21-13-24-23-20(28(21)22)9-10-27(23)33(30,31)18-7-5-14(2)6-8-18;1-3-14-10-16(33(29,30)31)11-17(14)20-24-23-19-12-22-21-18(26(19)20)8-9-25(21)32(27,28)15-6-4-13(2)5-7-15/h5-10,13,16-17,19H,4,11-12H2,1-3H3;4-9,12,14,16-17H,3,10-11H2,1-2H3,(H,29,30,31)/t16-,17+,19+;14-,16+,17+/m11/s1
• InChIKey: MPKBVPMWHJVBLY-LNMUMVPVSA-N
• XLogP: 6.96
• TPSA: 235.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.20
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate?

The IUPAC name of (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate (CID 159633222) is (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate.

What is the SMILES notation for (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate?

The canonical SMILES for (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate is CC[C@@H]1C[C@H](S(=O)(=O)O)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CC[C@@H]1C[C@H](SC(C)=O)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.

What is the InChIKey of (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate?

The InChIKey is MPKBVPMWHJVBLY-LNMUMVPVSA-N. The full InChI is InChI=1S/C23H25N5O3S2.C21H23N5O5S2/c1-4-16-11-17(32-15(3)29)12-19(16)22-26-25-21-13-24-23-20(28(21)22)9-10-27(23)33(30,31)18-7-5-14(2)6-8-18;1-3-14-10-16(33(29,30)31)11-17(14)20-24-23-19-12-22-21-18(26(19)20)8-9-25(21)32(27,28)15-6-4-13(2)5-7-15/h5-10,13,16-17,19H,4,11-12H2,1-3H3;4-9,12,14,16-17H,3,10-11H2,1-2H3,(H,29,30,31)/t16-,17+,19+;14-,16+,17+/m11/s1.

What are the key properties of (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate?

(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate has a molecular weight of 973.20 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate is sourced from PubChem (CID 159633222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).