3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C18H17N3O4S — CID 78452102

IUPAC3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc(N2C(=O)NC3CCN(C(=O)c4cccs4)C3C2=O)c1
InChIInChI=1S/C18H17N3O4S/c1-25-12-5-2-4-11(10-12)21-17(23)15-13(19-18(21)24)7-8-20(15)16(22)14-6-3-9-26-14/h2-6,9-10,13,15H,7-8H2,1H3,(H,19,24)
InChIKeyUQWXJPFKVHBDCW-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.10
Rot. Bonds3

About 3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 78452102) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID78452102
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc(N2C(=O)NC3CCN(C(=O)c4cccs4)C3C2=O)c1
InChIInChI=1S/C18H17N3O4S/c1-25-12-5-2-4-11(10-12)21-17(23)15-13(19-18(21)24)7-8-20(15)16(22)14-6-3-9-26-14/h2-6,9-10,13,15H,7-8H2,1H3,(H,19,24)
InChIKeyUQWXJPFKVHBDCW-UHFFFAOYSA-N
XLogP2.10
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163170459
3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73133539
(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone
CID 110314226
N-[(3S,7S,10R,12S)-2,9-dioxo-4-(thiophene-2-carbonyl)-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide
CID 11865954
N-(3,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17406462
3-(4-methoxyphenyl)-5-thiophen-2-ylimidazolidine-2,4-dione
CID 115285697
(4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163161894
2-[4-(3-methoxyphenyl)piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 38125181
[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
CID 7613683
[(6R)-6-(3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-thiophen-2-ylmethanone
CID 124987765
(3S)-3-methyl-1-(4-phenoxyphenyl)-4-(thiophene-2-carbonyl)piperazin-2-one
CID 93292450
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 78452102) is 3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is COc1cccc(N2C(=O)NC3CCN(C(=O)c4cccs4)C3C2=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is UQWXJPFKVHBDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-25-12-5-2-4-11(10-12)21-17(23)15-13(19-18(21)24)7-8-20(15)16(22)14-6-3-9-26-14/h2-6,9-10,13,15H,7-8H2,1H3,(H,19,24).
What are the key properties of 3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 371.42 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 78452102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).