(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

C25H32FNO5S2 — CID 146268775

IUPAC(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C25H32FNO5S2/c1-4-6-12-25(5-2)16-27(18-10-8-7-9-11-18)20-13-22(33-3)21(32-15-19(26)24(28)29)14-23(20)34(30,31)17-25/h7-11,13-15,30-31H,4-6,12,16-17H2,1-3H3,(H,28,29)/b19-15-
InChIKeyNTSXFHMQVJRVOS-CYVLTUHYSA-N
MW509.67 g/mol
LogP7.53
Rot. Bonds9

About (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268775) has the molecular formula C25H32FNO5S2 and a molecular weight of 509.67 g/mol. Its IUPAC name is (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
PubChem CID146268775
Molecular FormulaC25H32FNO5S2
Molecular Weight509.67 g/mol
Exact Mass509.17
IUPAC Name(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C25H32FNO5S2/c1-4-6-12-25(5-2)16-27(18-10-8-7-9-11-18)20-13-22(33-3)21(32-15-19(26)24(28)29)14-23(20)34(30,31)17-25/h7-11,13-15,30-31H,4-6,12,16-17H2,1-3H3,(H,28,29)/b19-15-
InChIKeyNTSXFHMQVJRVOS-CYVLTUHYSA-N
XLogP7.53
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 146268775) is (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1.
What is the InChIKey of (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is NTSXFHMQVJRVOS-CYVLTUHYSA-N. The full InChI is InChI=1S/C25H32FNO5S2/c1-4-6-12-25(5-2)16-27(18-10-8-7-9-11-18)20-13-22(33-3)21(32-15-19(26)24(28)29)14-23(20)34(30,31)17-25/h7-11,13-15,30-31H,4-6,12,16-17H2,1-3H3,(H,28,29)/b19-15-.
What are the key properties of (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 509.67 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).