(3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C13H18N4O3S — CID 72851970

IUPAC(3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1nnc(N2C[C@@H]3CN(C(C)=O)C[C@]3(C(=O)O)C2)s1
InChIInChI=1S/C13H18N4O3S/c1-3-10-14-15-12(21-10)17-5-9-4-16(8(2)18)6-13(9,7-17)11(19)20/h9H,3-7H2,1-2H3,(H,19,20)/t9-,13-/m0/s1
InChIKeyJZUMOYDDRFKQTE-ZANVPECISA-N
MW310.38 g/mol
LogP0.47
Rot. Bonds3

About (3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72851970) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is (3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72851970
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name(3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1nnc(N2C[C@@H]3CN(C(C)=O)C[C@]3(C(=O)O)C2)s1
InChIInChI=1S/C13H18N4O3S/c1-3-10-14-15-12(21-10)17-5-9-4-16(8(2)18)6-13(9,7-17)11(19)20/h9H,3-7H2,1-2H3,(H,19,20)/t9-,13-/m0/s1
InChIKeyJZUMOYDDRFKQTE-ZANVPECISA-N
XLogP0.47
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72882280
(3aS,6aS)-5-methylsulfonyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133123506
(3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50960898
(3aR,6aR)-2-(oxan-4-yl)-5-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72868085
(3aS,6aR)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014850
(3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133134752
(3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133128099
1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 82477525
(3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50967946
(3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459763
(3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 121499061
(3aS,7aS)-2-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626816

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72851970) is (3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCc1nnc(N2C[C@@H]3CN(C(C)=O)C[C@]3(C(=O)O)C2)s1.
What is the InChIKey of (3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JZUMOYDDRFKQTE-ZANVPECISA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-3-10-14-15-12(21-10)17-5-9-4-16(8(2)18)6-13(9,7-17)11(19)20/h9H,3-7H2,1-2H3,(H,19,20)/t9-,13-/m0/s1.
What are the key properties of (3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72851970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).