6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C19H23N3O2S — CID 3877833

IUPAC6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccsc2)C2=C1CN(C1CCCCC1)C2=O
InChIInChI=1S/C19H23N3O2S/c1-2-9-21-15-11-22(14-6-4-3-5-7-14)18(23)16(15)17(20-19(21)24)13-8-10-25-12-13/h2,8,10,12,14,17H,1,3-7,9,11H2,(H,20,24)
InChIKeyJBKLSACYIONZFA-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.43
Rot. Bonds4

About 6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 3877833) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID3877833
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccsc2)C2=C1CN(C1CCCCC1)C2=O
InChIInChI=1S/C19H23N3O2S/c1-2-9-21-15-11-22(14-6-4-3-5-7-14)18(23)16(15)17(20-19(21)24)13-8-10-25-12-13/h2,8,10,12,14,17H,1,3-7,9,11H2,(H,20,24)
InChIKeyJBKLSACYIONZFA-UHFFFAOYSA-N
XLogP3.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7271062
6-pentyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3877646
(4S)-6-pentyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7283063
6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3928550
(4S)-6-cyclohexyl-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7350841
2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 42873721
6-(2-methylpropyl)-4-phenyl-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 24712350
(4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112746
(4R)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112745
ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 93139305
(4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7201662
(4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7201650

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 3877833) is 6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2ccsc2)C2=C1CN(C1CCCCC1)C2=O.
What is the InChIKey of 6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is JBKLSACYIONZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-2-9-21-15-11-22(14-6-4-3-5-7-14)18(23)16(15)17(20-19(21)24)13-8-10-25-12-13/h2,8,10,12,14,17H,1,3-7,9,11H2,(H,20,24).
What are the key properties of 6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 357.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 3877833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).