2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide

C13H21N3O6S3 — CID 140888330

IUPAC2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide
SMILESCOCCCN1C[C@H](C(C)C(N)=O)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C13H21N3O6S3/c1-8(12(14)17)10-7-16(4-3-5-22-2)25(20,21)13-9(10)6-11(23-13)24(15,18)19/h6,8,10H,3-5,7H2,1-2H3,(H2,14,17)(H2,15,18,19)/t8?,10-/m1/s1
InChIKeyGURHWQINCSUAMR-LHIURRSHSA-N
MW411.53 g/mol
LogP-0.36
Rot. Bonds7

About 2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide

2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide (PubChem CID 140888330) has the molecular formula C13H21N3O6S3 and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide.

Molecular Properties

Compound Name2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide
PubChem CID140888330
Molecular FormulaC13H21N3O6S3
Molecular Weight411.53 g/mol
Exact Mass411.06
IUPAC Name2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide
SMILESCOCCCN1C[C@H](C(C)C(N)=O)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C13H21N3O6S3/c1-8(12(14)17)10-7-16(4-3-5-22-2)25(20,21)13-9(10)6-11(23-13)24(15,18)19/h6,8,10H,3-5,7H2,1-2H3,(H2,14,17)(H2,15,18,19)/t8?,10-/m1/s1
InChIKeyGURHWQINCSUAMR-LHIURRSHSA-N
XLogP-0.36
TPSA149.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-ethynyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 118087538
N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide
CID 162180730
methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
CID 126705844
(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydron
CID 135329196
4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 19737948
(4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
CID 70116347
3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate
CID 54250372
(4R)-4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
CID 22846665
(2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide
CID 126688955
(3S)-1-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-hydroxybutan-2-one
CID 148514881
methyl N-[[(4R)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]ethanimidate
CID 98009056
(4R)-4-(ethylamino)-2-[2-(1-methoxyethoxy)ethyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 70113619

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide?
The IUPAC name of 2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide (CID 140888330) is 2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide.
What is the SMILES notation for 2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide?
The canonical SMILES for 2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide is COCCCN1C[C@H](C(C)C(N)=O)c2cc(S(N)(=O)=O)sc2S1(=O)=O.
What is the InChIKey of 2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide?
The InChIKey is GURHWQINCSUAMR-LHIURRSHSA-N. The full InChI is InChI=1S/C13H21N3O6S3/c1-8(12(14)17)10-7-16(4-3-5-22-2)25(20,21)13-9(10)6-11(23-13)24(15,18)19/h6,8,10H,3-5,7H2,1-2H3,(H2,14,17)(H2,15,18,19)/t8?,10-/m1/s1.
What are the key properties of 2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide?
2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide has a molecular weight of 411.53 g/mol, XLogP of -0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]propanamide is sourced from PubChem (CID 140888330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).