(E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal

C20H21FN2O2S2 — CID 156748643

IUPAC(E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal
SMILESCCSc1cc2c(cc1O/C=C/C=O)SN(C)CCN2c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O2S2/c1-3-26-20-13-17-19(14-18(20)25-12-4-11-24)27-22(2)9-10-23(17)16-7-5-15(21)6-8-16/h4-8,11-14H,3,9-10H2,1-2H3/b12-4+
InChIKeyNJDHSZJFOMJYIX-UUILKARUSA-N
MW404.53 g/mol
LogP5.12
Rot. Bonds6

About (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal

(E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal (PubChem CID 156748643) has the molecular formula C20H21FN2O2S2 and a molecular weight of 404.53 g/mol. Its IUPAC name is (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal
PubChem CID156748643
Molecular FormulaC20H21FN2O2S2
Molecular Weight404.53 g/mol
Exact Mass404.10
IUPAC Name(E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal
SMILESCCSc1cc2c(cc1O/C=C/C=O)SN(C)CCN2c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O2S2/c1-3-26-20-13-17-19(14-18(20)25-12-4-11-24)27-22(2)9-10-23(17)16-7-5-15(21)6-8-16/h4-8,11-14H,3,9-10H2,1-2H3/b12-4+
InChIKeyNJDHSZJFOMJYIX-UUILKARUSA-N
XLogP5.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal?
The IUPAC name of (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal (CID 156748643) is (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal.
What is the SMILES notation for (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal?
The canonical SMILES for (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal is CCSc1cc2c(cc1O/C=C/C=O)SN(C)CCN2c1ccc(F)cc1.
What is the InChIKey of (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal?
The InChIKey is NJDHSZJFOMJYIX-UUILKARUSA-N. The full InChI is InChI=1S/C20H21FN2O2S2/c1-3-26-20-13-17-19(14-18(20)25-12-4-11-24)27-22(2)9-10-23(17)16-7-5-15(21)6-8-16/h4-8,11-14H,3,9-10H2,1-2H3/b12-4+.
What are the key properties of (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal?
(E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal has a molecular weight of 404.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal is sourced from PubChem (CID 156748643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).