(3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine

C17H26N2O4S — CID 154821845

IUPAC(3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
SMILESCOc1cc(CN2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)cc(OC)c1
InChIInChI=1S/C17H26N2O4S/c1-18(2)16-11-24(20,21)17-10-19(9-15(16)17)8-12-5-13(22-3)7-14(6-12)23-4/h5-7,15-17H,8-11H2,1-4H3/t15-,16+,17-/m0/s1
InChIKeyPBWQFYCCZSGICN-BBWFWOEESA-N
MW354.47 g/mol
LogP0.86
Rot. Bonds5

About (3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine

(3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine (PubChem CID 154821845) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
PubChem CID154821845
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name(3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
SMILESCOc1cc(CN2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)cc(OC)c1
InChIInChI=1S/C17H26N2O4S/c1-18(2)16-11-24(20,21)17-10-19(9-15(16)17)8-12-5-13(22-3)7-14(6-12)23-4/h5-7,15-17H,8-11H2,1-4H3/t15-,16+,17-/m0/s1
InChIKeyPBWQFYCCZSGICN-BBWFWOEESA-N
XLogP0.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine with MolForge

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Related Compounds

(3S,3aS,6aR)-5-[(4-methoxy-2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
CID 154817638
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,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
(3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
CID 138057412
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
5-[(3,5-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211187
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
(3R,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329641
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-methoxyaniline
CID 81150809
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887
1-[(3,5-dimethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781581
1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 119041063

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The IUPAC name of (3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine (CID 154821845) is (3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine.
What is the SMILES notation for (3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The canonical SMILES for (3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine is COc1cc(CN2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)cc(OC)c1.
What is the InChIKey of (3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The InChIKey is PBWQFYCCZSGICN-BBWFWOEESA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-18(2)16-11-24(20,21)17-10-19(9-15(16)17)8-12-5-13(22-3)7-14(6-12)23-4/h5-7,15-17H,8-11H2,1-4H3/t15-,16+,17-/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
(3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine has a molecular weight of 354.47 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine is sourced from PubChem (CID 154821845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).