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

C30H34ClF2IN4O6S3 — CID 146643200

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

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[4-(2-iodosulfanylethoxycarbonyl)-4-methylcyclohexyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146643200) has the molecular formula C30H34ClF2IN4O6S3 and a molecular weight of 843.18 g/mol. Its IUPAC name is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[4-(2-iodosulfanylethoxycarbonyl)-4-methylcyclohexyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[4-(2-iodosulfanylethoxycarbonyl)-4-methylcyclohexyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146643200
• Molecular Formula: C30H34ClF2IN4O6S3
• Molecular Weight: 843.18 g/mol
• Exact Mass: 842.03
• IUPAC Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[4-(2-iodosulfanylethoxycarbonyl)-4-methylcyclohexyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C2CCN(S(=O)(=O)C3CCC(C)(C(=O)OCCSI)CC3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C30H34ClF2IN4O6S3/c1-30(29(40)44-14-16-46-34)9-5-18(6-10-30)47(41,42)38-12-7-17(8-13-38)24-21(28(39)43-2)25(19-3-4-20(32)23(33)22(19)31)37-26(36-24)27-35-11-15-45-27/h3-4,11,15,17-18,25H,5-10,12-14,16H2,1-2H3,(H,36,37)
• InChIKey: MEBZQAHEBUIELV-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 127.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.18
LogP ≤ 5	6.21
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[4-(2-iodosulfanylethoxycarbonyl)-4-methylcyclohexyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146643200) is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[4-(2-iodosulfanylethoxycarbonyl)-4-methylcyclohexyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[4-(2-iodosulfanylethoxycarbonyl)-4-methylcyclohexyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C2CCN(S(=O)(=O)C3CCC(C)(C(=O)OCCSI)CC3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

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

The InChIKey is MEBZQAHEBUIELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2IN4O6S3/c1-30(29(40)44-14-16-46-34)9-5-18(6-10-30)47(41,42)38-12-7-17(8-13-38)24-21(28(39)43-2)25(19-3-4-20(32)23(33)22(19)31)37-26(36-24)27-35-11-15-45-27/h3-4,11,15,17-18,25H,5-10,12-14,16H2,1-2H3,(H,36,37).

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

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[4-(2-iodosulfanylethoxycarbonyl)-4-methylcyclohexyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 843.18 g/mol, XLogP of 6.21, 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-3,4-difluorophenyl)-6-[1-[4-(2-iodosulfanylethoxycarbonyl)-4-methylcyclohexyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146643200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).