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

C17H19NO4S — CID 59097133

IUPAC(4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
SMILESCC1(C)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccccn2)[C@H]1O
InChIInChI=1S/C17H19NO4S/c1-17(2)10-23(21,22)14-9-11(19)6-7-12(14)15(16(17)20)13-5-3-4-8-18-13/h3-9,15-16,19-20H,10H2,1-2H3/t15-,16+/m0/s1
InChIKeyGJTCSUNRIUEIFP-JKSUJKDBSA-N
MW333.41 g/mol
LogP2.09
Rot. Bonds1

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

(4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol (PubChem CID 59097133) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol.

Molecular Properties

Compound Name(4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
PubChem CID59097133
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
SMILESCC1(C)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccccn2)[C@H]1O
InChIInChI=1S/C17H19NO4S/c1-17(2)10-23(21,22)14-9-11(19)6-7-12(14)15(16(17)20)13-5-3-4-8-18-13/h3-9,15-16,19-20H,10H2,1-2H3/t15-,16+/m0/s1
InChIKeyGJTCSUNRIUEIFP-JKSUJKDBSA-N
XLogP2.09
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol?
The IUPAC name of (4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol (CID 59097133) is (4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol.
What is the SMILES notation for (4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol?
The canonical SMILES for (4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol is CC1(C)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccccn2)[C@H]1O.
What is the InChIKey of (4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol?
The InChIKey is GJTCSUNRIUEIFP-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-17(2)10-23(21,22)14-9-11(19)6-7-12(14)15(16(17)20)13-5-3-4-8-18-13/h3-9,15-16,19-20H,10H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol?
(4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol has a molecular weight of 333.41 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol is sourced from PubChem (CID 59097133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).