(E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid

C20H20FNO3S2 — CID 163389090

IUPAC(E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
SMILESCCSc1cc2c(cc1O/C=C/C(=O)O)SCCCN2c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3S2/c1-2-26-19-12-16-18(13-17(19)25-10-8-20(23)24)27-11-3-9-22(16)15-6-4-14(21)5-7-15/h4-8,10,12-13H,2-3,9,11H2,1H3,(H,23,24)/b10-8+
InChIKeyMNHIZTCECWVKIA-CSKARUKUSA-N
MW405.52 g/mol
LogP5.55
Rot. Bonds6

About (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid

(E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (PubChem CID 163389090) has the molecular formula C20H20FNO3S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
PubChem CID163389090
Molecular FormulaC20H20FNO3S2
Molecular Weight405.52 g/mol
Exact Mass405.09
IUPAC Name(E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
SMILESCCSc1cc2c(cc1O/C=C/C(=O)O)SCCCN2c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3S2/c1-2-26-19-12-16-18(13-17(19)25-10-8-20(23)24)27-11-3-9-22(16)15-6-4-14(21)5-7-15/h4-8,10,12-13H,2-3,9,11H2,1H3,(H,23,24)/b10-8+
InChIKeyMNHIZTCECWVKIA-CSKARUKUSA-N
XLogP5.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
The IUPAC name of (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (CID 163389090) is (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
The canonical SMILES for (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is CCSc1cc2c(cc1O/C=C/C(=O)O)SCCCN2c1ccc(F)cc1.
What is the InChIKey of (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
The InChIKey is MNHIZTCECWVKIA-CSKARUKUSA-N. The full InChI is InChI=1S/C20H20FNO3S2/c1-2-26-19-12-16-18(13-17(19)25-10-8-20(23)24)27-11-3-9-22(16)15-6-4-14(21)5-7-15/h4-8,10,12-13H,2-3,9,11H2,1H3,(H,23,24)/b10-8+.
What are the key properties of (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
(E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid has a molecular weight of 405.52 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is sourced from PubChem (CID 163389090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).