methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate

C29H37FN2O6S2 — CID 146271875

About methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate

methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate (PubChem CID 146271875) has the molecular formula C29H37FN2O6S2 and a molecular weight of 592.76 g/mol. Its IUPAC name is methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
• PubChem CID: 146271875
• Molecular Formula: C29H37FN2O6S2
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.21
• IUPAC Name: methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
• SMILES: CCC1(CC)CN(c2ccc(NC(=O)C(C)(C)C)cc2)c2cc(SC)c(O/C=C(\F)C(=O)OC)cc2S(=O)(=O)C1
• InChI: InChI=1S/C29H37FN2O6S2/c1-8-29(9-2)17-32(20-12-10-19(11-13-20)31-27(34)28(3,4)5)22-14-24(39-7)23(15-25(22)40(35,36)18-29)38-16-21(30)26(33)37-6/h10-16H,8-9,17-18H2,1-7H3,(H,31,34)/b21-16-
• InChIKey: OLZJUZMIGVVZPW-PGMHBOJBSA-N
• XLogP: 6.49
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?

The IUPAC name of methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate (CID 146271875) is methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate.

What is the SMILES notation for methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?

The canonical SMILES for methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate is CCC1(CC)CN(c2ccc(NC(=O)C(C)(C)C)cc2)c2cc(SC)c(O/C=C(\F)C(=O)OC)cc2S(=O)(=O)C1.

What is the InChIKey of methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?

The InChIKey is OLZJUZMIGVVZPW-PGMHBOJBSA-N. The full InChI is InChI=1S/C29H37FN2O6S2/c1-8-29(9-2)17-32(20-12-10-19(11-13-20)31-27(34)28(3,4)5)22-14-24(39-7)23(15-25(22)40(35,36)18-29)38-16-21(30)26(33)37-6/h10-16H,8-9,17-18H2,1-7H3,(H,31,34)/b21-16-.

What are the key properties of methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?

methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate has a molecular weight of 592.76 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate is sourced from PubChem (CID 146271875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).