hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

C16H21N3O4S — CID 23410962

IUPAChexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCCCCCCOC(=O)Cn1cnc2sc(C(N)=O)c(C)c2c1=O
InChIInChI=1S/C16H21N3O4S/c1-3-4-5-6-7-23-11(20)8-19-9-18-15-12(16(19)22)10(2)13(24-15)14(17)21/h9H,3-8H2,1-2H3,(H2,17,21)
InChIKeyODBRIGATKSHMCJ-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.99
Rot. Bonds8

About hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 23410962) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Namehexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID23410962
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Namehexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCCCCCCOC(=O)Cn1cnc2sc(C(N)=O)c(C)c2c1=O
InChIInChI=1S/C16H21N3O4S/c1-3-4-5-6-7-23-11(20)8-19-9-18-15-12(16(19)22)10(2)13(24-15)14(17)21/h9H,3-8H2,1-2H3,(H2,17,21)
InChIKeyODBRIGATKSHMCJ-UHFFFAOYSA-N
XLogP1.99
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate 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

2-phenoxyethyl 3-(2-butoxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410837
hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 2076399
ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1188995
3-(2-amino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410239
ethyl 3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167133
3-(2-cyanoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 39159078
[2-(diethylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904979
[2-oxo-2-(propylamino)ethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905002
butan-2-yl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 110659820
pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 44636655
3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410645
butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7629225

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (CID 23410962) is hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is CCCCCCOC(=O)Cn1cnc2sc(C(N)=O)c(C)c2c1=O.
What is the InChIKey of hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is ODBRIGATKSHMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-4-5-6-7-23-11(20)8-19-9-18-15-12(16(19)22)10(2)13(24-15)14(17)21/h9H,3-8H2,1-2H3,(H2,17,21).
What are the key properties of hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 351.43 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 23410962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).