(4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C18H17N3O3S — CID 42548067

IUPAC(4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc(CN2CC3=C(C2=O)[C@@H](c2cccs2)NC(=O)N3)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-12-6-4-11(5-7-12)9-21-10-13-15(17(21)22)16(20-18(23)19-13)14-3-2-8-25-14/h2-8,16H,9-10H2,1H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyXKFCIGDSHVURTR-MRXNPFEDSA-N
MW355.42 g/mol
LogP2.41
Rot. Bonds4

About (4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42548067) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42548067
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc(CN2CC3=C(C2=O)[C@@H](c2cccs2)NC(=O)N3)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-12-6-4-11(5-7-12)9-21-10-13-15(17(21)22)16(20-18(23)19-13)14-3-2-8-25-14/h2-8,16H,9-10H2,1H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyXKFCIGDSHVURTR-MRXNPFEDSA-N
XLogP2.41
TPSA70.67 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 ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387770
(4R)-4-thiophen-2-yl-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548079
6-[(4-methoxyphenyl)methyl]-4-(4-propoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42944980
6-[(3-methoxyphenyl)methyl]-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46275087
(4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014590
(4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547923
6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 18580741
(4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547761
(4R)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547765
(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
6-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 43995165

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42548067) is (4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is COc1ccc(CN2CC3=C(C2=O)[C@@H](c2cccs2)NC(=O)N3)cc1.
What is the InChIKey of (4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is XKFCIGDSHVURTR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-12-6-4-11(5-7-12)9-21-10-13-15(17(21)22)16(20-18(23)19-13)14-3-2-8-25-14/h2-8,16H,9-10H2,1H3,(H2,19,20,23)/t16-/m1/s1.
What are the key properties of (4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 355.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42548067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).