[4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C23H28ClN7OS2 — CID 123621799

About [4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

[4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 123621799) has the molecular formula C23H28ClN7OS2 and a molecular weight of 518.11 g/mol. Its IUPAC name is [4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 123621799
• Molecular Formula: C23H28ClN7OS2
• Molecular Weight: 518.11 g/mol
• Exact Mass: 517.15
• IUPAC Name: [4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
• SMILES: CN(C)C1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5cc(S)c(NN)cc5Cl)c34)C2)C1
• InChI: InChI=1S/C23H28ClN7OS2/c1-30(2)13-5-6-31(10-13)23(32)12-3-4-14-19(7-12)34-22-20(14)21(26-11-27-22)28-16-9-18(33)17(29-25)8-15(16)24/h8-9,11-13,29,33H,3-7,10,25H2,1-2H3,(H,26,27,28)
• InChIKey: GMWWLQSKNHPOIX-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 99.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.11
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 123621799) is [4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)C1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5cc(S)c(NN)cc5Cl)c34)C2)C1.

What is the InChIKey of [4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?

The InChIKey is GMWWLQSKNHPOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7OS2/c1-30(2)13-5-6-31(10-13)23(32)12-3-4-14-19(7-12)34-22-20(14)21(26-11-27-22)28-16-9-18(33)17(29-25)8-15(16)24/h8-9,11-13,29,33H,3-7,10,25H2,1-2H3,(H,26,27,28).

What are the key properties of [4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?

[4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 518.11 g/mol, XLogP of 3.93, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 123621799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).