(4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C15H19N3O2S — CID 7112746

IUPAC(4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCCN1CC2=C(C1=O)[C@@H](c1ccsc1)NC(=O)N2C
InChIInChI=1S/C15H19N3O2S/c1-3-4-6-18-8-11-12(14(18)19)13(10-5-7-21-9-10)16-15(20)17(11)2/h5,7,9,13H,3-4,6,8H2,1-2H3,(H,16,20)/t13-/m1/s1
InChIKeyOVGWLRQEUGEISM-CYBMUJFWSA-N
MW305.40 g/mol
LogP2.34
Rot. Bonds4

About (4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7112746) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is (4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7112746
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name(4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCCN1CC2=C(C1=O)[C@@H](c1ccsc1)NC(=O)N2C
InChIInChI=1S/C15H19N3O2S/c1-3-4-6-18-8-11-12(14(18)19)13(10-5-7-21-9-10)16-15(20)17(11)2/h5,7,9,13H,3-4,6,8H2,1-2H3,(H,16,20)/t13-/m1/s1
InChIKeyOVGWLRQEUGEISM-CYBMUJFWSA-N
XLogP2.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112745
(4S)-6-pentyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7283063
6-pentyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3877646
6-hexyl-1-prop-2-enyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3928550
6-butyl-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42796656
(4S)-1-prop-2-enyl-6-propyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7271062
6-butyl-4-(2-chlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 24715649
(4S)-1-methyl-4-(4-methylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7249962
(4R)-1-methyl-6-[(2R)-3-methylbutan-2-yl]-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7330778
(4S)-6-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7289262
(4S)-1-methyl-4-(4-propan-2-ylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7215916
(4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7347778

Frequently Asked Questions

What is the IUPAC name of (4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7112746) is (4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CCCCN1CC2=C(C1=O)[C@@H](c1ccsc1)NC(=O)N2C.
What is the InChIKey of (4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is OVGWLRQEUGEISM-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-4-6-18-8-11-12(14(18)19)13(10-5-7-21-9-10)16-15(20)17(11)2/h5,7,9,13H,3-4,6,8H2,1-2H3,(H,16,20)/t13-/m1/s1.
What are the key properties of (4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 305.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-butyl-1-methyl-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7112746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).