[3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate

C28H32Cl2N2O11S3 — CID 158862770

IUPAC[3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)OC(C)C(=O)OCC(=O)CS(=O)(=O)c2cc3c(s2)S(=O)(=O)N(C)C[C@@H]3NCC)c(Cl)c1Cl
InChIInChI=1S/C28H32Cl2N2O11S3/c1-6-15(3)26(35)18-8-9-21(25(30)24(18)29)41-13-22(34)43-16(4)27(36)42-12-17(33)14-45(37,38)23-10-19-20(31-7-2)11-32(5)46(39,40)28(19)44-23/h8-10,16,20,31H,3,6-7,11-14H2,1-2,4-5H3/t16?,20-/m0/s1
InChIKeyCAQKKRIGAUUTJT-FZCLLLDFSA-N
MW739.67 g/mol
LogP3.39
Rot. Bonds15

About [3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate

[3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate (PubChem CID 158862770) has the molecular formula C28H32Cl2N2O11S3 and a molecular weight of 739.67 g/mol. Its IUPAC name is [3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate.

Molecular Properties

Compound Name[3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
PubChem CID158862770
Molecular FormulaC28H32Cl2N2O11S3
Molecular Weight739.67 g/mol
Exact Mass738.05
IUPAC Name[3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)OC(C)C(=O)OCC(=O)CS(=O)(=O)c2cc3c(s2)S(=O)(=O)N(C)C[C@@H]3NCC)c(Cl)c1Cl
InChIInChI=1S/C28H32Cl2N2O11S3/c1-6-15(3)26(35)18-8-9-21(25(30)24(18)29)41-13-22(34)43-16(4)27(36)42-12-17(33)14-45(37,38)23-10-19-20(31-7-2)11-32(5)46(39,40)28(19)44-23/h8-10,16,20,31H,3,6-7,11-14H2,1-2,4-5H3/t16?,20-/m0/s1
InChIKeyCAQKKRIGAUUTJT-FZCLLLDFSA-N
XLogP3.39
TPSA179.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.67
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944980
[(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944951
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 138688678
2-[2-[2-[2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoic acid
CID 155158207
2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 155159252
[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
CID 158139547
(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
1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
CID 130432604
N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 118407790
3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl acetate
CID 54250372
[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate
CID 157125263
1-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-3,3-dimethylbutan-2-one
CID 58554656

Frequently Asked Questions

What is the IUPAC name of [3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate?
The IUPAC name of [3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate (CID 158862770) is [3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate.
What is the SMILES notation for [3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate?
The canonical SMILES for [3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate is C=C(CC)C(=O)c1ccc(OCC(=O)OC(C)C(=O)OCC(=O)CS(=O)(=O)c2cc3c(s2)S(=O)(=O)N(C)C[C@@H]3NCC)c(Cl)c1Cl.
What is the InChIKey of [3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate?
The InChIKey is CAQKKRIGAUUTJT-FZCLLLDFSA-N. The full InChI is InChI=1S/C28H32Cl2N2O11S3/c1-6-15(3)26(35)18-8-9-21(25(30)24(18)29)41-13-22(34)43-16(4)27(36)42-12-17(33)14-45(37,38)23-10-19-20(31-7-2)11-32(5)46(39,40)28(19)44-23/h8-10,16,20,31H,3,6-7,11-14H2,1-2,4-5H3/t16?,20-/m0/s1.
What are the key properties of [3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate?
[3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate has a molecular weight of 739.67 g/mol, XLogP of 3.39, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4R)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-oxopropyl] 2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate is sourced from PubChem (CID 158862770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).