1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid

C21H32N2O7S — CID 155940167

IUPAC1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid
SMILESCC(=O)O.COc1ccc(CCC(=O)N2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)cc1OC
InChIInChI=1S/C19H28N2O5S.C2H4O2/c1-20(2)15-12-27(23,24)18-11-21(10-14(15)18)19(22)8-6-13-5-7-16(25-3)17(9-13)26-4;1-2(3)4/h5,7,9,14-15,18H,6,8,10-12H2,1-4H3;1H3,(H,3,4)/t14-,15+,18-;/m0./s1
InChIKeyQRBAANJZIMZEAB-KZKRVDMVSA-N
MW456.56 g/mol
LogP0.91
Rot. Bonds6

About 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid

1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid (PubChem CID 155940167) has the molecular formula C21H32N2O7S and a molecular weight of 456.56 g/mol. Its IUPAC name is 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid.

Molecular Properties

Compound Name1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid
PubChem CID155940167
Molecular FormulaC21H32N2O7S
Molecular Weight456.56 g/mol
Exact Mass456.19
IUPAC Name1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid
SMILESCC(=O)O.COc1ccc(CCC(=O)N2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)cc1OC
InChIInChI=1S/C19H28N2O5S.C2H4O2/c1-20(2)15-12-27(23,24)18-11-21(10-14(15)18)19(22)8-6-13-5-7-16(25-3)17(9-13)26-4;1-2(3)4/h5,7,9,14-15,18H,6,8,10-12H2,1-4H3;1H3,(H,3,4)/t14-,15+,18-;/m0./s1
InChIKeyQRBAANJZIMZEAB-KZKRVDMVSA-N
XLogP0.91
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid with MolForge

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Related Compounds

1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(3-methoxyphenyl)ethanone
CID 155503193
(3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950674
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(2,5-dimethylphenyl)ethanone;acetic acid
CID 155940812
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
(3S,3aS,6aR)-5-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;acetic acid
CID 154921240
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
4-[3-(3,4-dimethoxyphenyl)propanoyl]-N,N-diethylpiperazine-1-carboxamide
CID 108569787
(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953263
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108534070

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid?
The IUPAC name of 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid (CID 155940167) is 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid.
What is the SMILES notation for 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid?
The canonical SMILES for 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid is CC(=O)O.COc1ccc(CCC(=O)N2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)cc1OC.
What is the InChIKey of 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid?
The InChIKey is QRBAANJZIMZEAB-KZKRVDMVSA-N. The full InChI is InChI=1S/C19H28N2O5S.C2H4O2/c1-20(2)15-12-27(23,24)18-11-21(10-14(15)18)19(22)8-6-13-5-7-16(25-3)17(9-13)26-4;1-2(3)4/h5,7,9,14-15,18H,6,8,10-12H2,1-4H3;1H3,(H,3,4)/t14-,15+,18-;/m0./s1.
What are the key properties of 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid?
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid has a molecular weight of 456.56 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;acetic acid is sourced from PubChem (CID 155940167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).