3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C17H17N3O4S2 — CID 78452126

IUPAC3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(N2C(=O)NC3CCN(S(=O)(=O)c4cccs4)C3C2=O)cc1
InChIInChI=1S/C17H17N3O4S2/c1-11-4-6-12(7-5-11)20-16(21)15-13(18-17(20)22)8-9-19(15)26(23,24)14-3-2-10-25-14/h2-7,10,13,15H,8-9H2,1H3,(H,18,22)
InChIKeyDUJTURXKMQZRGL-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.94
Rot. Bonds3

About 3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 78452126) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID78452126
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(N2C(=O)NC3CCN(S(=O)(=O)c4cccs4)C3C2=O)cc1
InChIInChI=1S/C17H17N3O4S2/c1-11-4-6-12(7-5-11)20-16(21)15-13(18-17(20)22)8-9-19(15)26(23,24)14-3-2-10-25-14/h2-7,10,13,15H,8-9H2,1H3,(H,18,22)
InChIKeyDUJTURXKMQZRGL-UHFFFAOYSA-N
XLogP1.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,7aR)-3-(4-propan-2-ylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156610
(4aS,7aS)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163053503
(4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11884496
(4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 162838558
(4aS,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156584
5-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73134822
(4aR,7aR)-5-benzoyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163166588
2-methyl-1-thiophen-2-ylsulfonylpiperidin-4-amine
CID 115312618
(2R)-2-methyl-1-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 120717017
2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethoxy]acetic acid
CID 7142981
2-[2-[3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethoxy]acetic acid
CID 78452131
N-tert-butyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23772810

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 78452126) is 3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is Cc1ccc(N2C(=O)NC3CCN(S(=O)(=O)c4cccs4)C3C2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DUJTURXKMQZRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-11-4-6-12(7-5-11)20-16(21)15-13(18-17(20)22)8-9-19(15)26(23,24)14-3-2-10-25-14/h2-7,10,13,15H,8-9H2,1H3,(H,18,22).
What are the key properties of 3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 391.47 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 78452126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).