(4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

C12H19N3O5S3 — CID 54592382

IUPAC(4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCN[C@@H]1CN(CCC(C)=O)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H19N3O5S3/c1-3-14-10-7-15(5-4-8(2)16)23(19,20)12-9(10)6-11(21-12)22(13,17)18/h6,10,14H,3-5,7H2,1-2H3,(H2,13,17,18)/t10-/m1/s1
InChIKeyIGDJPTBULQZAQW-SNVBAGLBSA-N
MW381.50 g/mol
LogP0.03
Rot. Bonds6

About (4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

(4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 54592382) has the molecular formula C12H19N3O5S3 and a molecular weight of 381.50 g/mol. Its IUPAC name is (4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound Name(4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID54592382
Molecular FormulaC12H19N3O5S3
Molecular Weight381.50 g/mol
Exact Mass381.05
IUPAC Name(4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCN[C@@H]1CN(CCC(C)=O)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H19N3O5S3/c1-3-14-10-7-15(5-4-8(2)16)23(19,20)12-9(10)6-11(21-12)22(13,17)18/h6,10,14H,3-5,7H2,1-2H3,(H2,13,17,18)/t10-/m1/s1
InChIKeyIGDJPTBULQZAQW-SNVBAGLBSA-N
XLogP0.03
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of (4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 54592382) is (4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for (4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for (4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is CCN[C@@H]1CN(CCC(C)=O)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of (4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is IGDJPTBULQZAQW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19N3O5S3/c1-3-14-10-7-15(5-4-8(2)16)23(19,20)12-9(10)6-11(21-12)22(13,17)18/h6,10,14H,3-5,7H2,1-2H3,(H2,13,17,18)/t10-/m1/s1.
What are the key properties of (4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
(4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 381.50 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(ethylamino)-1,1-dioxo-2-(3-oxobutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 54592382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).