(2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide

C10H16N2O4S3 — CID 22849716

IUPAC(2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide
SMILESCCN1Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)[C@H](C)C1
InChIInChI=1S/C10H16N2O4S3/c1-3-12-5-7(2)18(13,14)10-8(6-12)4-9(17-10)19(11,15)16/h4,7H,3,5-6H2,1-2H3,(H2,11,15,16)/t7-/m1/s1
InChIKeySHIXJZVHBYHSAA-SSDOTTSWSA-N
MW324.45 g/mol
LogP0.39
Rot. Bonds2

About (2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide

(2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide (PubChem CID 22849716) has the molecular formula C10H16N2O4S3 and a molecular weight of 324.45 g/mol. Its IUPAC name is (2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide.

Molecular Properties

Compound Name(2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide
PubChem CID22849716
Molecular FormulaC10H16N2O4S3
Molecular Weight324.45 g/mol
Exact Mass324.03
IUPAC Name(2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide
SMILESCCN1Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)[C@H](C)C1
InChIInChI=1S/C10H16N2O4S3/c1-3-12-5-7(2)18(13,14)10-8(6-12)4-9(17-10)19(11,15)16/h4,7H,3,5-6H2,1-2H3,(H2,11,15,16)/t7-/m1/s1
InChIKeySHIXJZVHBYHSAA-SSDOTTSWSA-N
XLogP0.39
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide?
The IUPAC name of (2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide (CID 22849716) is (2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide.
What is the SMILES notation for (2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide?
The canonical SMILES for (2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide is CCN1Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)[C@H](C)C1.
What is the InChIKey of (2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide?
The InChIKey is SHIXJZVHBYHSAA-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H16N2O4S3/c1-3-12-5-7(2)18(13,14)10-8(6-12)4-9(17-10)19(11,15)16/h4,7H,3,5-6H2,1-2H3,(H2,11,15,16)/t7-/m1/s1.
What are the key properties of (2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide?
(2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide has a molecular weight of 324.45 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-ethyl-2-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-f][1,4]thiazepine-7-sulfonamide is sourced from PubChem (CID 22849716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).