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

C23H30O4S — CID 11618302

IUPAC(3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(OC)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C23H30O4S/c1-4-6-14-23(5-2)16-28(25,26)20-13-12-18(27-3)15-19(20)21(22(23)24)17-10-8-7-9-11-17/h7-13,15,21-22,24H,4-6,14,16H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyLIUWXFDZLUUPNO-DNVJHFABSA-N
MW402.56 g/mol
LogP4.56
Rot. Bonds6

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

(3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11618302) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is (3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11618302
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name(3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(OC)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C23H30O4S/c1-4-6-14-23(5-2)16-28(25,26)20-13-12-18(27-3)15-19(20)21(22(23)24)17-10-8-7-9-11-17/h7-13,15,21-22,24H,4-6,14,16H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyLIUWXFDZLUUPNO-DNVJHFABSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.56
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-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11618302) is (3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(OC)cc2[C@@H](c2ccccc2)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is LIUWXFDZLUUPNO-DNVJHFABSA-N. The full InChI is InChI=1S/C23H30O4S/c1-4-6-14-23(5-2)16-28(25,26)20-13-12-18(27-3)15-19(20)21(22(23)24)17-10-8-7-9-11-17/h7-13,15,21-22,24H,4-6,14,16H2,1-3H3/t21-,22-,23-/m1/s1.
What are the key properties of (3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 402.56 g/mol, XLogP of 4.56, 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-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11618302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).