methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

C29H27ClN4O6S2 — CID 22196819

About methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 22196819) has the molecular formula C29H27ClN4O6S2 and a molecular weight of 627.14 g/mol. Its IUPAC name is methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• PubChem CID: 22196819
• Molecular Formula: C29H27ClN4O6S2
• Molecular Weight: 627.14 g/mol
• Exact Mass: 626.11
• IUPAC Name: methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1
• InChI: InChI=1S/C29H27ClN4O6S2/c1-16-4-5-17(2)20(12-16)21-15-41-27(24(21)29(37)40-3)31-23(35)14-32-8-10-33(11-9-32)28(36)26-25(30)19-7-6-18(34(38)39)13-22(19)42-26/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,31,35)
• InChIKey: XRNAQHSXPLNZSV-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.14
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (CID 22196819) is methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1.

What is the InChIKey of methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?

The InChIKey is XRNAQHSXPLNZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O6S2/c1-16-4-5-17(2)20(12-16)21-15-41-27(24(21)29(37)40-3)31-23(35)14-32-8-10-33(11-9-32)28(36)26-25(30)19-7-6-18(34(38)39)13-22(19)42-26/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,31,35).

What are the key properties of methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?

methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 627.14 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 22196819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).