(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

C18H28N2O3S — CID 154817638

IUPAC(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
SMILESCOc1cc(C)c(CN2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)cc1C
InChIInChI=1S/C18H28N2O3S/c1-12-7-17(23-5)13(2)6-14(12)8-20-9-15-16(19(3)4)11-24(21,22)18(15)10-20/h6-7,15-16,18H,8-11H2,1-5H3/t15-,16+,18-/m0/s1
InChIKeyUMVYGZSGVOMQFL-JZXOWHBKSA-N
MW352.50 g/mol
LogP1.47
Rot. Bonds4

About (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

(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 (PubChem CID 154817638) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154817638
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(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
SMILESCOc1cc(C)c(CN2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)cc1C
InChIInChI=1S/C18H28N2O3S/c1-12-7-17(23-5)13(2)6-14(12)8-20-9-15-16(19(3)4)11-24(21,22)18(15)10-20/h6-7,15-16,18H,8-11H2,1-5H3/t15-,16+,18-/m0/s1
InChIKeyUMVYGZSGVOMQFL-JZXOWHBKSA-N
XLogP1.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate
CID 29152443
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
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methylpiperidine
CID 2846019
(3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine
CID 72931510
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
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
(3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 166273181
(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134708581
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylazetidin-3-amine
CID 117040677
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C)c(CN2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)cc1C.
What is the InChIKey of (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?
The InChIKey is UMVYGZSGVOMQFL-JZXOWHBKSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-12-7-17(23-5)13(2)6-14(12)8-20-9-15-16(19(3)4)11-24(21,22)18(15)10-20/h6-7,15-16,18H,8-11H2,1-5H3/t15-,16+,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 352.50 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154817638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).