(4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C18H17N3O3S — CID 42548294

IUPAC(4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCSc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(Cc2ccco2)C3)cc1
InChIInChI=1S/C18H17N3O3S/c1-25-13-6-4-11(5-7-13)16-15-14(19-18(23)20-16)10-21(17(15)22)9-12-3-2-8-24-12/h2-8,16H,9-10H2,1H3,(H2,19,20,23)/t16-/m0/s1
InChIKeyQZHKDJUSTPAUGM-INIZCTEOSA-N
MW355.42 g/mol
LogP2.65
Rot. Bonds4

About (4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42548294) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42548294
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCSc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(Cc2ccco2)C3)cc1
InChIInChI=1S/C18H17N3O3S/c1-25-13-6-4-11(5-7-13)16-15-14(19-18(23)20-16)10-21(17(15)22)9-12-3-2-8-24-12/h2-8,16H,9-10H2,1H3,(H2,19,20,23)/t16-/m0/s1
InChIKeyQZHKDJUSTPAUGM-INIZCTEOSA-N
XLogP2.65
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-6-[(2R)-2-hydroxypropyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548265
(4S)-6-[2-(4-methoxyphenyl)ethyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548311
(4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547442
(4R)-4-(4-fluorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813751
(4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 9120647
4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955737
(4R)-4-phenyl-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387685
6-pentyl-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955724
(4R)-4-thiophen-2-yl-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548079
(4R)-4-(4-chlorophenyl)-6-(2-hydroxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387700
4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955727
6-[(3-methoxyphenyl)methyl]-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46275087

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42548294) is (4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is CSc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(Cc2ccco2)C3)cc1.
What is the InChIKey of (4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is QZHKDJUSTPAUGM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-25-13-6-4-11(5-7-13)16-15-14(19-18(23)20-16)10-21(17(15)22)9-12-3-2-8-24-12/h2-8,16H,9-10H2,1H3,(H2,19,20,23)/t16-/m0/s1.
What are the key properties of (4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 355.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(furan-2-ylmethyl)-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42548294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).