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

C21H23N3O5S2 — CID 6591963

IUPAC2-(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
SMILESCOc1ccc(N(CC(=O)Nc2ccccc2OC)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-28-15-9-7-14(8-10-15)24(21-23-17-12-31(26,27)13-19(17)30-21)11-20(25)22-16-5-3-4-6-18(16)29-2/h3-10,17,19H,11-13H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
InChIKeyLITYJCDHOMITQK-HKUYNNGSSA-N
MW461.57 g/mol
LogP2.42
Rot. Bonds6

About 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

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 (PubChem CID 6591963) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID6591963
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name2-(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
SMILESCOc1ccc(N(CC(=O)Nc2ccccc2OC)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-28-15-9-7-14(8-10-15)24(21-23-17-12-31(26,27)13-19(17)30-21)11-20(25)22-16-5-3-4-6-18(16)29-2/h3-10,17,19H,11-13H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
InChIKeyLITYJCDHOMITQK-HKUYNNGSSA-N
XLogP2.42
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 6591964
2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-ethylanilino)-N-(3-methoxyphenyl)acetamide
CID 23603820
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
N-(5-chloro-2-methoxyphenyl)-2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-3,4-dimethylanilino)acetamide
CID 18559492
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,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-(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
2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 23603735
N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
CID 20874987
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
2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-methylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 92669316
4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide
CID 20875083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N(CC(=O)Nc2ccccc2OC)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1.
What is the InChIKey of 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?
The InChIKey is LITYJCDHOMITQK-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-28-15-9-7-14(8-10-15)24(21-23-17-12-31(26,27)13-19(17)30-21)11-20(25)22-16-5-3-4-6-18(16)29-2/h3-10,17,19H,11-13H2,1-2H3,(H,22,25)/t17-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 461.57 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6591963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).