4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

C13H23N3O4S4 — CID 19035799

IUPAC4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCSCCN1CC(NCC(C)C)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C13H23N3O4S4/c1-9(2)7-15-11-8-16(4-5-21-3)24(19,20)13-10(11)6-12(22-13)23(14,17)18/h6,9,11,15H,4-5,7-8H2,1-3H3,(H2,14,17,18)
InChIKeyBBEGBEOEIWANQY-UHFFFAOYSA-N
MW413.61 g/mol
LogP1.05
Rot. Bonds7

About 4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 19035799) has the molecular formula C13H23N3O4S4 and a molecular weight of 413.61 g/mol. Its IUPAC name is 4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound Name4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID19035799
Molecular FormulaC13H23N3O4S4
Molecular Weight413.61 g/mol
Exact Mass413.06
IUPAC Name4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCSCCN1CC(NCC(C)C)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C13H23N3O4S4/c1-9(2)7-15-11-8-16(4-5-21-3)24(19,20)13-10(11)6-12(22-13)23(14,17)18/h6,9,11,15H,4-5,7-8H2,1-3H3,(H2,14,17,18)
InChIKeyBBEGBEOEIWANQY-UHFFFAOYSA-N
XLogP1.05
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of 4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 19035799) is 4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for 4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for 4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is CSCCN1CC(NCC(C)C)c2cc(S(N)(=O)=O)sc2S1(=O)=O.
What is the InChIKey of 4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is BBEGBEOEIWANQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S4/c1-9(2)7-15-11-8-16(4-5-21-3)24(19,20)13-10(11)6-12(22-13)23(14,17)18/h6,9,11,15H,4-5,7-8H2,1-3H3,(H2,14,17,18).
What are the key properties of 4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 413.61 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylamino)-2-(2-methylsulfanylethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 19035799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).