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

C28H25ClN4O7S2 — CID 22196820

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

methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 22196820) has the molecular formula C28H25ClN4O7S2 and a molecular weight of 629.12 g/mol. Its IUPAC name is methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)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-(4-methoxyphenyl)thiophene-3-carboxylate
• PubChem CID: 22196820
• Molecular Formula: C28H25ClN4O7S2
• Molecular Weight: 629.12 g/mol
• Exact Mass: 628.09
• IUPAC Name: methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1
• InChI: InChI=1S/C28H25ClN4O7S2/c1-39-18-6-3-16(4-7-18)20-15-41-26(23(20)28(36)40-2)30-22(34)14-31-9-11-32(12-10-31)27(35)25-24(29)19-8-5-17(33(37)38)13-21(19)42-25/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,34)
• InChIKey: LOLVCQIEDSYKDB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.12
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(4-methoxyphenyl)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-(4-methoxyphenyl)thiophene-3-carboxylate (CID 22196820) is methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(OC)cc2)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-(4-methoxyphenyl)thiophene-3-carboxylate?

The InChIKey is LOLVCQIEDSYKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O7S2/c1-39-18-6-3-16(4-7-18)20-15-41-26(23(20)28(36)40-2)30-22(34)14-31-9-11-32(12-10-31)27(35)25-24(29)19-8-5-17(33(37)38)13-21(19)42-25/h3-8,13,15H,9-12,14H2,1-2H3,(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]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 629.12 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 22196820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).