(3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C14H16N2O2S — CID 97402359

IUPAC(3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESC=CCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1ccsc1
InChIInChI=1S/C14H16N2O2S/c1-2-5-15-11-3-6-16(12(11)8-13(15)17)14(18)10-4-7-19-9-10/h2,4,7,9,11-12H,1,3,5-6,8H2/t11-,12-/m1/s1
InChIKeyUWIONQXIYCHVMO-VXGBXAGGSA-N
MW276.36 g/mol
LogP1.75
Rot. Bonds3

About (3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97402359) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97402359
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESC=CCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1ccsc1
InChIInChI=1S/C14H16N2O2S/c1-2-5-15-11-3-6-16(12(11)8-13(15)17)14(18)10-4-7-19-9-10/h2,4,7,9,11-12H,1,3,5-6,8H2/t11-,12-/m1/s1
InChIKeyUWIONQXIYCHVMO-VXGBXAGGSA-N
XLogP1.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131650360
(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155863139
4-pyrimidin-5-yl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134078174
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124802418
[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
CID 97378563
(3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97403914
(3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124810132
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 102787075
(3aR,7aR)-1-(5-methylfuran-2-carbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379262
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone
CID 97459002
4-prop-2-enyl-9-(thiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97384675
(3aS,6aR)-1-(3-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386390

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97402359) is (3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is C=CCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1ccsc1.
What is the InChIKey of (3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is UWIONQXIYCHVMO-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-5-15-11-3-6-16(12(11)8-13(15)17)14(18)10-4-7-19-9-10/h2,4,7,9,11-12H,1,3,5-6,8H2/t11-,12-/m1/s1.
What are the key properties of (3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 276.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97402359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).