4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile

C14H17N3O2S — CID 82342162

IUPAC4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile
SMILESCCCCc1cc2c(=O)n(CCCC#N)c(=O)[nH]c2s1
InChIInChI=1S/C14H17N3O2S/c1-2-3-6-10-9-11-12(20-10)16-14(19)17(13(11)18)8-5-4-7-15/h9H,2-6,8H2,1H3,(H,16,19)
InChIKeyMZOSNGCFXXRUKE-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.40
Rot. Bonds6

About 4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile

4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile (PubChem CID 82342162) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile.

Molecular Properties

Compound Name4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile
PubChem CID82342162
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile
SMILESCCCCc1cc2c(=O)n(CCCC#N)c(=O)[nH]c2s1
InChIInChI=1S/C14H17N3O2S/c1-2-3-6-10-9-11-12(20-10)16-14(19)17(13(11)18)8-5-4-7-15/h9H,2-6,8H2,1H3,(H,16,19)
InChIKeyMZOSNGCFXXRUKE-UHFFFAOYSA-N
XLogP2.40
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile
CID 82342072
6-ethyl-3-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 59351643
3-(3-hydroxypropyl)-6-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82342099
3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82341923
3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 145497499
3-butyl-6-nitro-1H-quinazoline-2,4-dione
CID 101422507
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
CID 59395706
4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile
CID 79885137
1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59405329
4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile
CID 55238426
4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 159665119
methyl 2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)propanoate
CID 59351712

Frequently Asked Questions

What is the IUPAC name of 4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile?
The IUPAC name of 4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile (CID 82342162) is 4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile.
What is the SMILES notation for 4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile?
The canonical SMILES for 4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile is CCCCc1cc2c(=O)n(CCCC#N)c(=O)[nH]c2s1.
What is the InChIKey of 4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile?
The InChIKey is MZOSNGCFXXRUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-3-6-10-9-11-12(20-10)16-14(19)17(13(11)18)8-5-4-7-15/h9H,2-6,8H2,1H3,(H,16,19).
What are the key properties of 4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile?
4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile has a molecular weight of 291.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile is sourced from PubChem (CID 82342162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).