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

C16H19N3O2S — CID 7271062

IUPAC(4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@H](c2ccsc2)C2=C1CN(CCC)C2=O
InChIInChI=1S/C16H19N3O2S/c1-3-6-18-9-12-13(15(18)20)14(11-5-8-22-10-11)17-16(21)19(12)7-4-2/h4-5,8,10,14H,2-3,6-7,9H2,1H3,(H,17,21)/t14-/m1/s1
InChIKeyRRYYBDFOAJCUEX-CQSZACIVSA-N
MW317.41 g/mol
LogP2.51
Rot. Bonds5

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

(4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7271062) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7271062
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@H](c2ccsc2)C2=C1CN(CCC)C2=O
InChIInChI=1S/C16H19N3O2S/c1-3-6-18-9-12-13(15(18)20)14(11-5-8-22-10-11)17-16(21)19(12)7-4-2/h4-5,8,10,14H,2-3,6-7,9H2,1H3,(H,17,21)/t14-/m1/s1
InChIKeyRRYYBDFOAJCUEX-CQSZACIVSA-N
XLogP2.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (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) is (4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@H](c2ccsc2)C2=C1CN(CCC)C2=O.
What is the InChIKey of (4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is RRYYBDFOAJCUEX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-3-6-18-9-12-13(15(18)20)14(11-5-8-22-10-11)17-16(21)19(12)7-4-2/h4-5,8,10,14H,2-3,6-7,9H2,1H3,(H,17,21)/t14-/m1/s1.
What are the key properties of (4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 317.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7271062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).