methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C28H31ClFIN4O6S3 — CID 146644098

About methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146644098) has the molecular formula C28H31ClFIN4O6S3 and a molecular weight of 797.13 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146644098
• Molecular Formula: C28H31ClFIN4O6S3
• Molecular Weight: 797.13 g/mol
• Exact Mass: 796.01
• IUPAC Name: methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C2CCN(S(=O)(=O)C3CC(C)(C(=O)OCCSI)C3)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C28H31ClFIN4O6S3/c1-28(27(37)41-10-12-43-31)14-18(15-28)44(38,39)35-8-5-16(6-9-35)22-21(26(36)40-2)23(19-4-3-17(30)13-20(19)29)34-24(33-22)25-32-7-11-42-25/h3-4,7,11,13,16,18,23H,5-6,8-10,12,14-15H2,1-2H3,(H,33,34)
• InChIKey: IJMVFUAUPAIBKZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 127.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.13
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146644098) is methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C2CCN(S(=O)(=O)C3CC(C)(C(=O)OCCSI)C3)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is IJMVFUAUPAIBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFIN4O6S3/c1-28(27(37)41-10-12-43-31)14-18(15-28)44(38,39)35-8-5-16(6-9-35)22-21(26(36)40-2)23(19-4-3-17(30)13-20(19)29)34-24(33-22)25-32-7-11-42-25/h3-4,7,11,13,16,18,23H,5-6,8-10,12,14-15H2,1-2H3,(H,33,34).

What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 797.13 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146644098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).