2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C37H46Cl2N8O2S2 — CID 166802131

About 2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 166802131) has the molecular formula C37H46Cl2N8O2S2 and a molecular weight of 769.87 g/mol. Its IUPAC name is 2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 166802131
• Molecular Formula: C37H46Cl2N8O2S2
• Molecular Weight: 769.87 g/mol
• Exact Mass: 768.26
• IUPAC Name: 2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CCCc1nc(N2CCN(C(=O)CCl)CC2)c2c3c(sc2n1)CC(CC1CC1c1nc(N2CCN(C(=O)CCl)CC2)c2c(C)c(C)sc2n1)CC3
• InChI: InChI=1S/C37H46Cl2N8O2S2/c1-4-5-28-40-35(47-14-10-45(11-15-47)30(49)20-39)32-25-7-6-23(17-27(25)51-37(32)41-28)16-24-18-26(24)33-42-34(31-21(2)22(3)50-36(31)43-33)46-12-8-44(9-13-46)29(48)19-38/h23-24,26H,4-20H2,1-3H3
• InChIKey: YNXFUSSXPSQATQ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 98.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.87
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 166802131) is 2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CCCc1nc(N2CCN(C(=O)CCl)CC2)c2c3c(sc2n1)CC(CC1CC1c1nc(N2CCN(C(=O)CCl)CC2)c2c(C)c(C)sc2n1)CC3.

What is the InChIKey of 2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is YNXFUSSXPSQATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl2N8O2S2/c1-4-5-28-40-35(47-14-10-45(11-15-47)30(49)20-39)32-25-7-6-23(17-27(25)51-37(32)41-28)16-24-18-26(24)33-42-34(31-21(2)22(3)50-36(31)43-33)46-12-8-44(9-13-46)29(48)19-38/h23-24,26H,4-20H2,1-3H3.

What are the key properties of 2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 769.87 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166802131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).