ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate

C18H24N2O4S2 — CID 92716817

IUPACethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate
SMILESCCCCN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H24N2O4S2/c1-3-5-10-20(14-8-6-13(7-9-14)17(21)24-4-2)18-19-15-11-26(22,23)12-16(15)25-18/h6-9,15-16H,3-5,10-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyUVYDMKJOTYRMDL-HOTGVXAUSA-N
MW396.53 g/mol
LogP2.74
Rot. Bonds6

About ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate

ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate (PubChem CID 92716817) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate
PubChem CID92716817
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Nameethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate
SMILESCCCCN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H24N2O4S2/c1-3-5-10-20(14-8-6-13(7-9-14)17(21)24-4-2)18-19-15-11-26(22,23)12-16(15)25-18/h6-9,15-16H,3-5,10-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyUVYDMKJOTYRMDL-HOTGVXAUSA-N
XLogP2.74
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3aR,6aS)-N-[(4-chlorophenyl)methyl]-N-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2141010
(3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 6592100
2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-fluoroanilino)-N-(4-fluorophenyl)acetamide
CID 92701743
2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(2-methoxyphenyl)acetamide
CID 6591963
2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide
CID 23603687
N-butyl-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-methylacetamide
CID 20875034
2-(N-[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98467525
2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 2137546
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929
2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-fluoroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 92669299
ethyl 4-[heptyl(propan-2-yl)amino]benzoate
CID 139788803
ethyl 4-(diethoxyamino)benzoate
CID 22239273

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate?
The IUPAC name of ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate (CID 92716817) is ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate?
The canonical SMILES for ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate is CCCCN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate?
The InChIKey is UVYDMKJOTYRMDL-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-3-5-10-20(14-8-6-13(7-9-14)17(21)24-4-2)18-19-15-11-26(22,23)12-16(15)25-18/h6-9,15-16H,3-5,10-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate?
ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate has a molecular weight of 396.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate is sourced from PubChem (CID 92716817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).