4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide

C22H19ClN4O5S2 — CID 17375092

About 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide

4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide (PubChem CID 17375092) has the molecular formula C22H19ClN4O5S2 and a molecular weight of 519.00 g/mol. Its IUPAC name is 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
• PubChem CID: 17375092
• Molecular Formula: C22H19ClN4O5S2
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.05
• IUPAC Name: 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
• SMILES: O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCN(C(=S)Nc2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C22H19ClN4O5S2/c23-19-15-3-2-14(27(29)30)12-18(15)34-20(19)21(28)25-5-7-26(8-6-25)22(33)24-13-1-4-16-17(11-13)32-10-9-31-16/h1-4,11-12H,5-10H2,(H,24,33)
• InChIKey: MICFJSFFXXVIJP-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 97.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide?

The IUPAC name of 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide (CID 17375092) is 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide.

What is the SMILES notation for 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide?

The canonical SMILES for 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide is O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCN(C(=S)Nc2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide?

The InChIKey is MICFJSFFXXVIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5S2/c23-19-15-3-2-14(27(29)30)12-18(15)34-20(19)21(28)25-5-7-26(8-6-25)22(33)24-13-1-4-16-17(11-13)32-10-9-31-16/h1-4,11-12H,5-10H2,(H,24,33).

What are the key properties of 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide?

4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide has a molecular weight of 519.00 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 17375092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).