ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate

C25H36F2N2O3S2 — CID 169162189

IUPACethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
SMILESCCCCC1CN(C2CCC(F)CC2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2SN1C
InChIInChI=1S/C25H36F2N2O3S2/c1-5-7-8-19-15-29(18-11-9-17(26)10-12-18)21-13-24(33-4)22(14-23(21)34-28(19)3)32-16-20(27)25(30)31-6-2/h13-14,16-19H,5-12,15H2,1-4H3/b20-16-
InChIKeyANKGHLFRSQAARK-SILNSSARSA-N
MW514.70 g/mol
LogP6.76
Rot. Bonds9

About ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate

ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate (PubChem CID 169162189) has the molecular formula C25H36F2N2O3S2 and a molecular weight of 514.70 g/mol. Its IUPAC name is ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
PubChem CID169162189
Molecular FormulaC25H36F2N2O3S2
Molecular Weight514.70 g/mol
Exact Mass514.21
IUPAC Nameethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
SMILESCCCCC1CN(C2CCC(F)CC2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2SN1C
InChIInChI=1S/C25H36F2N2O3S2/c1-5-7-8-19-15-29(18-11-9-17(26)10-12-18)21-13-24(33-4)22(14-23(21)34-28(19)3)32-16-20(27)25(30)31-6-2/h13-14,16-19H,5-12,15H2,1-4H3/b20-16-
InChIKeyANKGHLFRSQAARK-SILNSSARSA-N
XLogP6.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate (CID 169162189) is ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate is CCCCC1CN(C2CCC(F)CC2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2SN1C.
What is the InChIKey of ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?
The InChIKey is ANKGHLFRSQAARK-SILNSSARSA-N. The full InChI is InChI=1S/C25H36F2N2O3S2/c1-5-7-8-19-15-29(18-11-9-17(26)10-12-18)21-13-24(33-4)22(14-23(21)34-28(19)3)32-16-20(27)25(30)31-6-2/h13-14,16-19H,5-12,15H2,1-4H3/b20-16-.
What are the key properties of ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?
ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate has a molecular weight of 514.70 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoate is sourced from PubChem (CID 169162189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).