(5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide

C8H12N2O4S3 — CID 67849799

IUPAC(5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide
SMILESC[C@@H]1NCCS(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C8H12N2O4S3/c1-5-6-4-7(17(9,13)14)15-8(6)16(11,12)3-2-10-5/h4-5,10H,2-3H2,1H3,(H2,9,13,14)/t5-/m0/s1
InChIKeyZSPHPJSMUQKVAF-YFKPBYRVSA-N
MW296.40 g/mol
LogP-0.17
Rot. Bonds1

About (5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide

(5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide (PubChem CID 67849799) has the molecular formula C8H12N2O4S3 and a molecular weight of 296.40 g/mol. Its IUPAC name is (5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide.

Molecular Properties

Compound Name(5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide
PubChem CID67849799
Molecular FormulaC8H12N2O4S3
Molecular Weight296.40 g/mol
Exact Mass296.00
IUPAC Name(5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide
SMILESC[C@@H]1NCCS(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C8H12N2O4S3/c1-5-6-4-7(17(9,13)14)15-8(6)16(11,12)3-2-10-5/h4-5,10H,2-3H2,1H3,(H2,9,13,14)/t5-/m0/s1
InChIKeyZSPHPJSMUQKVAF-YFKPBYRVSA-N
XLogP-0.17
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide?
The IUPAC name of (5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide (CID 67849799) is (5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide.
What is the SMILES notation for (5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide?
The canonical SMILES for (5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide is C[C@@H]1NCCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of (5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide?
The InChIKey is ZSPHPJSMUQKVAF-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O4S3/c1-5-6-4-7(17(9,13)14)15-8(6)16(11,12)3-2-10-5/h4-5,10H,2-3H2,1H3,(H2,9,13,14)/t5-/m0/s1.
What are the key properties of (5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide?
(5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide has a molecular weight of 296.40 g/mol, XLogP of -0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1,1-dioxo-2,3,4,5-tetrahydrothieno[3,2-f][1,4]thiazepine-7-sulfonamide is sourced from PubChem (CID 67849799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).