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

C28H25ClN4O6S2 — CID 22196822

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

methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 22196822) has the molecular formula C28H25ClN4O6S2 and a molecular weight of 613.12 g/mol. Its IUPAC name is methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
• PubChem CID: 22196822
• Molecular Formula: C28H25ClN4O6S2
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.09
• IUPAC Name: methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CN2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)sc(C)c1-c1ccccc1
• InChI: InChI=1S/C28H25ClN4O6S2/c1-16-22(17-6-4-3-5-7-17)23(28(36)39-2)26(40-16)30-21(34)15-31-10-12-32(13-11-31)27(35)25-24(29)19-9-8-18(33(37)38)14-20(19)41-25/h3-9,14H,10-13,15H2,1-2H3,(H,30,34)
• InChIKey: NCCSPZFRCGZXLU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.12
LogP ≤ 5	5.68
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]-5-methyl-4-phenylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 22196822) is methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-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]-5-methyl-4-phenylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)sc(C)c1-c1ccccc1.

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

The InChIKey is NCCSPZFRCGZXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O6S2/c1-16-22(17-6-4-3-5-7-17)23(28(36)39-2)26(40-16)30-21(34)15-31-10-12-32(13-11-31)27(35)25-24(29)19-9-8-18(33(37)38)14-20(19)41-25/h3-9,14H,10-13,15H2,1-2H3,(H,30,34).

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

methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 613.12 g/mol, XLogP of 5.68, 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]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 22196822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).