(4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

C17H23N3O4S — CID 7156440

IUPAC(4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CCN2C(=O)COC)N(Cc2cccs2)C1=O
InChIInChI=1S/C17H23N3O4S/c1-3-7-19-16(22)15-13(6-8-18(15)14(21)11-24-2)20(17(19)23)10-12-5-4-9-25-12/h4-5,9,13,15H,3,6-8,10-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyMVLLQLOMWGZVCX-HIFRSBDPSA-N
MW365.46 g/mol
LogP1.54
Rot. Bonds6

About (4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

(4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 7156440) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is (4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID7156440
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name(4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CCN2C(=O)COC)N(Cc2cccs2)C1=O
InChIInChI=1S/C17H23N3O4S/c1-3-7-19-16(22)15-13(6-8-18(15)14(21)11-24-2)20(17(19)23)10-12-5-4-9-25-12/h4-5,9,13,15H,3,6-8,10-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyMVLLQLOMWGZVCX-HIFRSBDPSA-N
XLogP1.54
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 7156440) is (4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is CCCN1C(=O)[C@@H]2[C@@H](CCN2C(=O)COC)N(Cc2cccs2)C1=O.
What is the InChIKey of (4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is MVLLQLOMWGZVCX-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-3-7-19-16(22)15-13(6-8-18(15)14(21)11-24-2)20(17(19)23)10-12-5-4-9-25-12/h4-5,9,13,15H,3,6-8,10-11H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 365.46 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7156440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).