(4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol

C21H27NO4S — CID 59890391

IUPAC(4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccccn2)[C@H]1O
InChIInChI=1S/C21H27NO4S/c1-3-5-11-21(4-2)14-27(25,26)18-13-15(23)9-10-16(18)19(20(21)24)17-8-6-7-12-22-17/h6-10,12-13,19-20,23-24H,3-5,11,14H2,1-2H3/t19-,20+,21?/m0/s1
InChIKeyJLVOTADEYHFHSH-MCOCGALXSA-N
MW389.52 g/mol
LogP3.65
Rot. Bonds5

About (4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol

(4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol (PubChem CID 59890391) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is (4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol.

Molecular Properties

Compound Name(4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
PubChem CID59890391
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name(4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccccn2)[C@H]1O
InChIInChI=1S/C21H27NO4S/c1-3-5-11-21(4-2)14-27(25,26)18-13-15(23)9-10-16(18)19(20(21)24)17-8-6-7-12-22-17/h6-10,12-13,19-20,23-24H,3-5,11,14H2,1-2H3/t19-,20+,21?/m0/s1
InChIKeyJLVOTADEYHFHSH-MCOCGALXSA-N
XLogP3.65
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol?
The IUPAC name of (4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol (CID 59890391) is (4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol.
What is the SMILES notation for (4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol?
The canonical SMILES for (4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol is CCCCC1(CC)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccccn2)[C@H]1O.
What is the InChIKey of (4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol?
The InChIKey is JLVOTADEYHFHSH-MCOCGALXSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-3-5-11-21(4-2)14-27(25,26)18-13-15(23)9-10-16(18)19(20(21)24)17-8-6-7-12-22-17/h6-10,12-13,19-20,23-24H,3-5,11,14H2,1-2H3/t19-,20+,21?/m0/s1.
What are the key properties of (4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol?
(4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol has a molecular weight of 389.52 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol is sourced from PubChem (CID 59890391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).