(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

C23H35N5O7S — CID 154921240

IUPAC(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
SMILESCC(=O)O.CC(=O)O.COc1ccc(CN2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)cc1Cn1cncn1
InChIInChI=1S/C19H27N5O3S.2C2H4O2/c1-22(2)17-11-28(25,26)19-10-23(9-16(17)19)7-14-4-5-18(27-3)15(6-14)8-24-13-20-12-21-24;2*1-2(3)4/h4-6,12-13,16-17,19H,7-11H2,1-3H3;2*1H3,(H,3,4)/t16-,17+,19-;;/m0../s1
InChIKeyDREWQIHVQXIFCB-VLLIFGQUSA-N
MW525.63 g/mol
LogP0.68
Rot. Bonds6

About (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

(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 (PubChem CID 154921240) has the molecular formula C23H35N5O7S and a molecular weight of 525.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154921240
Molecular FormulaC23H35N5O7S
Molecular Weight525.63 g/mol
Exact Mass525.23
IUPAC Name(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
SMILESCC(=O)O.CC(=O)O.COc1ccc(CN2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)cc1Cn1cncn1
InChIInChI=1S/C19H27N5O3S.2C2H4O2/c1-22(2)17-11-28(25,26)19-10-23(9-16(17)19)7-14-4-5-18(27-3)15(6-14)8-24-13-20-12-21-24;2*1-2(3)4/h4-6,12-13,16-17,19H,7-11H2,1-3H3;2*1H3,(H,3,4)/t16-,17+,19-;;/m0../s1
InChIKeyDREWQIHVQXIFCB-VLLIFGQUSA-N
XLogP0.68
TPSA155.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 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
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
(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-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine
CID 146040890
[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 65338671
[1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 131952432
7-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 56887902
3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine
CID 170867990
[(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 25450432
N-(furan-3-ylmethyl)-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 91796661
3-[1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 74240465
[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone
CID 138384120

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)O.CC(=O)O.COc1ccc(CN2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)cc1Cn1cncn1.
What is the InChIKey of (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?
The InChIKey is DREWQIHVQXIFCB-VLLIFGQUSA-N. The full InChI is InChI=1S/C19H27N5O3S.2C2H4O2/c1-22(2)17-11-28(25,26)19-10-23(9-16(17)19)7-14-4-5-18(27-3)15(6-14)8-24-13-20-12-21-24;2*1-2(3)4/h4-6,12-13,16-17,19H,7-11H2,1-3H3;2*1H3,(H,3,4)/t16-,17+,19-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 525.63 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154921240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).