(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

C19H21N3O4S2 — CID 7156610

IUPAC(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
SMILESCC(C)c1ccc(N2C(=O)N[C@@H]3CCN(S(=O)(=O)c4cccs4)[C@@H]3C2=O)cc1
InChIInChI=1S/C19H21N3O4S2/c1-12(2)13-5-7-14(8-6-13)22-18(23)17-15(20-19(22)24)9-10-21(17)28(25,26)16-4-3-11-27-16/h3-8,11-12,15,17H,9-10H2,1-2H3,(H,20,24)/t15-,17+/m1/s1
InChIKeyUHMWALOMVISNKR-WBVHZDCISA-N
MW419.53 g/mol
LogP2.76
Rot. Bonds4

About (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

(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 (PubChem CID 7156610) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7156610
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name(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
SMILESCC(C)c1ccc(N2C(=O)N[C@@H]3CCN(S(=O)(=O)c4cccs4)[C@@H]3C2=O)cc1
InChIInChI=1S/C19H21N3O4S2/c1-12(2)13-5-7-14(8-6-13)22-18(23)17-15(20-19(22)24)9-10-21(17)28(25,26)16-4-3-11-27-16/h3-8,11-12,15,17H,9-10H2,1-2H3,(H,20,24)/t15-,17+/m1/s1
InChIKeyUHMWALOMVISNKR-WBVHZDCISA-N
XLogP2.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78452126
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
(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
(4aS,7aS)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163053503
5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid
CID 163169593
5-(4-tert-butylbenzoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78454530
2-propan-2-yl-1-thiophen-2-ylsulfonylpyrrolidine
CID 110728294
2-methyl-1-thiophen-2-ylsulfonylpiperidin-4-amine
CID 115312618
(4-propan-2-ylphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843819
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-prop-2-enylthiophene-2-sulfonamide
CID 23743563
3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole
CID 91653844
(2R)-2-methyl-1-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 120717017

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1ccc(N2C(=O)N[C@@H]3CCN(S(=O)(=O)c4cccs4)[C@@H]3C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is UHMWALOMVISNKR-WBVHZDCISA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-12(2)13-5-7-14(8-6-13)22-18(23)17-15(20-19(22)24)9-10-21(17)28(25,26)16-4-3-11-27-16/h3-8,11-12,15,17H,9-10H2,1-2H3,(H,20,24)/t15-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.53 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7156610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).