methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate

C30H35N3O5S2 — CID 59666160

About methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate

methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate (PubChem CID 59666160) has the molecular formula C30H35N3O5S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
• PubChem CID: 59666160
• Molecular Formula: C30H35N3O5S2
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.20
• IUPAC Name: methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
• SMILES: COC(=O)c1cc(C)c(S(=O)(=O)N2C[C@@H](C(=O)N3CCN(c4ccc(C)c(C)c4)CC3)[C@H](c3ccccc3)C2)s1
• InChI: InChI=1S/C30H35N3O5S2/c1-20-10-11-24(16-21(20)2)31-12-14-32(15-13-31)28(34)26-19-33(18-25(26)23-8-6-5-7-9-23)40(36,37)30-22(3)17-27(39-30)29(35)38-4/h5-11,16-17,25-26H,12-15,18-19H2,1-4H3/t25-,26+/m0/s1
• InChIKey: VHGKVMVZRFHTIG-IZZNHLLZSA-N
• XLogP: 4.21
• TPSA: 87.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?

The IUPAC name of methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate (CID 59666160) is methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?

The canonical SMILES for methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate is COC(=O)c1cc(C)c(S(=O)(=O)N2C[C@@H](C(=O)N3CCN(c4ccc(C)c(C)c4)CC3)[C@H](c3ccccc3)C2)s1.

What is the InChIKey of methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?

The InChIKey is VHGKVMVZRFHTIG-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H35N3O5S2/c1-20-10-11-24(16-21(20)2)31-12-14-32(15-13-31)28(34)26-19-33(18-25(26)23-8-6-5-7-9-23)40(36,37)30-22(3)17-27(39-30)29(35)38-4/h5-11,16-17,25-26H,12-15,18-19H2,1-4H3/t25-,26+/m0/s1.

What are the key properties of methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?

methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate has a molecular weight of 581.76 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 59666160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).