(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C23H29FO4S — CID 20728330

IUPAC(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc(OC)c2)[C@H]1O
InChIInChI=1S/C23H29FO4S/c1-4-6-12-23(5-2)15-29(26,27)20-11-10-17(24)14-19(20)21(22(23)25)16-8-7-9-18(13-16)28-3/h7-11,13-14,21-22,25H,4-6,12,15H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyPHTOFROJNXPBGG-DNVJHFABSA-N
MW420.55 g/mol
LogP4.70
Rot. Bonds6

About (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 20728330) has the molecular formula C23H29FO4S and a molecular weight of 420.55 g/mol. Its IUPAC name is (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID20728330
Molecular FormulaC23H29FO4S
Molecular Weight420.55 g/mol
Exact Mass420.18
IUPAC Name(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc(OC)c2)[C@H]1O
InChIInChI=1S/C23H29FO4S/c1-4-6-12-23(5-2)15-29(26,27)20-11-10-17(24)14-19(20)21(22(23)25)16-8-7-9-18(13-16)28-3/h7-11,13-14,21-22,25H,4-6,12,15H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyPHTOFROJNXPBGG-DNVJHFABSA-N
XLogP4.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 20728330) is (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc(OC)c2)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is PHTOFROJNXPBGG-DNVJHFABSA-N. The full InChI is InChI=1S/C23H29FO4S/c1-4-6-12-23(5-2)15-29(26,27)20-11-10-17(24)14-19(20)21(22(23)25)16-8-7-9-18(13-16)28-3/h7-11,13-14,21-22,25H,4-6,12,15H2,1-3H3/t21-,22-,23-/m1/s1.
What are the key properties of (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 420.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 20728330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).