(3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H16N4O3S — CID 70761230

IUPAC(3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@]2(C(=O)O)CN(c3ncnc4sccc34)C[C@H]2C1=O
InChIInChI=1S/C16H16N4O3S/c1-2-4-19-7-16(15(22)23)8-20(6-11(16)14(19)21)12-10-3-5-24-13(10)18-9-17-12/h2-3,5,9,11H,1,4,6-8H2,(H,22,23)/t11-,16+/m0/s1
InChIKeyJBDKTNJRXJIJFF-MEDUHNTESA-N
MW344.40 g/mol
LogP1.23
Rot. Bonds4

About (3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 70761230) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is (3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID70761230
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name(3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@]2(C(=O)O)CN(c3ncnc4sccc34)C[C@H]2C1=O
InChIInChI=1S/C16H16N4O3S/c1-2-4-19-7-16(15(22)23)8-20(6-11(16)14(19)21)12-10-3-5-24-13(10)18-9-17-12/h2-3,5,9,11H,1,4,6-8H2,(H,22,23)/t11-,16+/m0/s1
InChIKeyJBDKTNJRXJIJFF-MEDUHNTESA-N
XLogP1.23
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

2-(1-thieno[2,3-d]pyrimidin-4-ylazetidin-3-yl)acetic acid
CID 64616447
(3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56913852
(3aS,6aS)-2-[(4-chlorophenyl)methyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 70725879
(3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3-thiophen-2-ylpropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133139288
1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 63030992
3-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 167976709
3-methyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-ol
CID 103725139
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
(3R)-3,4,4-trimethyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-ol
CID 97132639
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-4-carboxamide
CID 2098585
(3R)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 9283193
1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 18074911

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 70761230) is (3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@@]2(C(=O)O)CN(c3ncnc4sccc34)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JBDKTNJRXJIJFF-MEDUHNTESA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-2-4-19-7-16(15(22)23)8-20(6-11(16)14(19)21)12-10-3-5-24-13(10)18-9-17-12/h2-3,5,9,11H,1,4,6-8H2,(H,22,23)/t11-,16+/m0/s1.
What are the key properties of (3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 344.40 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 70761230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).