(3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol

C23H29FO4S — CID 20728327

IUPAC(3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol
SMILESCCC(C)C1[C@H](CC)[C@H](O)[C@H](c2ccccc2F)c2cc(OC)ccc2S1(=O)=O
InChIInChI=1S/C23H29FO4S/c1-5-14(3)23-16(6-2)22(25)21(17-9-7-8-10-19(17)24)18-13-15(28-4)11-12-20(18)29(23,26)27/h7-14,16,21-23,25H,5-6H2,1-4H3/t14?,16-,21-,22+,23?/m1/s1
InChIKeyKMQGBIJYGAUNQG-ZSMYXGLSSA-N
MW420.55 g/mol
LogP4.56
Rot. Bonds5

About (3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol

(3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol (PubChem CID 20728327) has the molecular formula C23H29FO4S and a molecular weight of 420.55 g/mol. Its IUPAC name is (3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol
PubChem CID20728327
Molecular FormulaC23H29FO4S
Molecular Weight420.55 g/mol
Exact Mass420.18
IUPAC Name(3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol
SMILESCCC(C)C1[C@H](CC)[C@H](O)[C@H](c2ccccc2F)c2cc(OC)ccc2S1(=O)=O
InChIInChI=1S/C23H29FO4S/c1-5-14(3)23-16(6-2)22(25)21(17-9-7-8-10-19(17)24)18-13-15(28-4)11-12-20(18)29(23,26)27/h7-14,16,21-23,25H,5-6H2,1-4H3/t14?,16-,21-,22+,23?/m1/s1
InChIKeyKMQGBIJYGAUNQG-ZSMYXGLSSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol?
The IUPAC name of (3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol (CID 20728327) is (3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol?
The canonical SMILES for (3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol is CCC(C)C1[C@H](CC)[C@H](O)[C@H](c2ccccc2F)c2cc(OC)ccc2S1(=O)=O.
What is the InChIKey of (3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol?
The InChIKey is KMQGBIJYGAUNQG-ZSMYXGLSSA-N. The full InChI is InChI=1S/C23H29FO4S/c1-5-14(3)23-16(6-2)22(25)21(17-9-7-8-10-19(17)24)18-13-15(28-4)11-12-20(18)29(23,26)27/h7-14,16,21-23,25H,5-6H2,1-4H3/t14?,16-,21-,22+,23?/m1/s1.
What are the key properties of (3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol?
(3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol has a molecular weight of 420.55 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-butan-2-yl-3-ethyl-5-(2-fluorophenyl)-7-methoxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 20728327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).