(E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide

C31H32ClN7O3S — CID 177373894

About (E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 177373894) has the molecular formula C31H32ClN7O3S and a molecular weight of 618.16 g/mol. Its IUPAC name is (E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 177373894
• Molecular Formula: C31H32ClN7O3S
• Molecular Weight: 618.16 g/mol
• Exact Mass: 617.20
• IUPAC Name: (E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
• InChI: InChI=1S/C31H32ClN7O3S/c1-19-20(2)43-31-28(19)29(23-7-9-24(32)10-8-23)36-25(30-38-37-21(3)39(30)31)17-27(41)35-14-16-42-15-13-34-26(40)11-6-22-5-4-12-33-18-22/h4-12,18,25H,13-17H2,1-3H3,(H,34,40)(H,35,41)/b11-6+/t25-/m0/s1
• InChIKey: IIOPJGZAGWLDNJ-DIPILFDCSA-N
• XLogP: 4.55
• TPSA: 123.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.16
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 177373894) is (E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2.

What is the InChIKey of (E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is IIOPJGZAGWLDNJ-DIPILFDCSA-N. The full InChI is InChI=1S/C31H32ClN7O3S/c1-19-20(2)43-31-28(19)29(23-7-9-24(32)10-8-23)36-25(30-38-37-21(3)39(30)31)17-27(41)35-14-16-42-15-13-34-26(40)11-6-22-5-4-12-33-18-22/h4-12,18,25H,13-17H2,1-3H3,(H,34,40)(H,35,41)/b11-6+/t25-/m0/s1.

What are the key properties of (E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 618.16 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 177373894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).