(3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid

C21H32N4O4S — CID 163334085

IUPAC(3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid
SMILESCC(C)Cn1c(CN2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)nc2ccccc21.O=CO
InChIInChI=1S/C20H30N4O2S.CH2O2/c1-14(2)9-24-17-8-6-5-7-16(17)21-20(24)12-23-10-15-18(22(3)4)13-27(25,26)19(15)11-23;2-1-3/h5-8,14-15,18-19H,9-13H2,1-4H3;1H,(H,2,3)/t15-,18+,19-;/m0./s1
InChIKeyVLWYOIWDECWGMC-RPSFMSQRSA-N
MW436.58 g/mol
LogP1.55
Rot. Bonds5

About (3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid

(3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid (PubChem CID 163334085) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is (3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid.

Molecular Properties

Compound Name(3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid
PubChem CID163334085
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name(3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid
SMILESCC(C)Cn1c(CN2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)nc2ccccc21.O=CO
InChIInChI=1S/C20H30N4O2S.CH2O2/c1-14(2)9-24-17-8-6-5-7-16(17)21-20(24)12-23-10-15-18(22(3)4)13-27(25,26)19(15)11-23;2-1-3/h5-8,14-15,18-19H,9-13H2,1-4H3;1H,(H,2,3)/t15-,18+,19-;/m0./s1
InChIKeyVLWYOIWDECWGMC-RPSFMSQRSA-N
XLogP1.55
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid with MolForge

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Related Compounds

4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 77096772
(1S,5R)-N,N-dimethyl-3-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 56917733
2-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5272036
(3S)-1-[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperidin-4-yl]piperidin-3-ol
CID 95135172
(3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50972644
2-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-1-(2-methylpropyl)benzimidazole
CID 46991593
(1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 122559237
1-[(1-ethylbenzimidazol-2-yl)methyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 124515974
(3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146043766
N-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]acetamide
CID 3995612
[1-(2-methylpropyl)benzimidazol-2-yl]methanamine;dihydrochloride
CID 163331235
4-[(1-ethylbenzimidazol-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 75438563

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid?
The IUPAC name of (3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid (CID 163334085) is (3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid.
What is the SMILES notation for (3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid?
The canonical SMILES for (3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid is CC(C)Cn1c(CN2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)nc2ccccc21.O=CO.
What is the InChIKey of (3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid?
The InChIKey is VLWYOIWDECWGMC-RPSFMSQRSA-N. The full InChI is InChI=1S/C20H30N4O2S.CH2O2/c1-14(2)9-24-17-8-6-5-7-16(17)21-20(24)12-23-10-15-18(22(3)4)13-27(25,26)19(15)11-23;2-1-3/h5-8,14-15,18-19H,9-13H2,1-4H3;1H,(H,2,3)/t15-,18+,19-;/m0./s1.
What are the key properties of (3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid?
(3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid has a molecular weight of 436.58 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid is sourced from PubChem (CID 163334085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).