ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate

C27H35FN2O3S2 — CID 166153115

About ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate

ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate (PubChem CID 166153115) has the molecular formula C27H35FN2O3S2 and a molecular weight of 518.72 g/mol. Its IUPAC name is ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate
• PubChem CID: 166153115
• Molecular Formula: C27H35FN2O3S2
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.21
• IUPAC Name: ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate
• SMILES: CCCCC1CN(c2ccc(F)cc2)c2cc(SC)c(OCC3(C(=O)OCC)CC3)cc2SN1C
• InChI: InChI=1S/C27H35FN2O3S2/c1-5-7-8-21-17-30(20-11-9-19(28)10-12-20)22-15-25(34-4)23(16-24(22)35-29(21)3)33-18-27(13-14-27)26(31)32-6-2/h9-12,15-16,21H,5-8,13-14,17-18H2,1-4H3
• InChIKey: WQZIUGRDRKFDDU-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 42.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate (CID 166153115) is ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate is CCCCC1CN(c2ccc(F)cc2)c2cc(SC)c(OCC3(C(=O)OCC)CC3)cc2SN1C.

What is the InChIKey of ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate?

The InChIKey is WQZIUGRDRKFDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O3S2/c1-5-7-8-21-17-30(20-11-9-19(28)10-12-20)22-15-25(34-4)23(16-24(22)35-29(21)3)33-18-27(13-14-27)26(31)32-6-2/h9-12,15-16,21H,5-8,13-14,17-18H2,1-4H3.

What are the key properties of ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate?

ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate has a molecular weight of 518.72 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 166153115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).