3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C20H21N5O2S — CID 51231452

IUPAC3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCn2c(C)nc3ccccc32)sc2ncn(C)c(=O)c12
InChIInChI=1S/C20H21N5O2S/c1-12-16-19(22-11-24(3)20(16)27)28-17(12)18(26)21-9-6-10-25-13(2)23-14-7-4-5-8-15(14)25/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,21,26)
InChIKeyJSYLBLJOURTELY-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.78
Rot. Bonds5

About 3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 51231452) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID51231452
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCn2c(C)nc3ccccc32)sc2ncn(C)c(=O)c12
InChIInChI=1S/C20H21N5O2S/c1-12-16-19(22-11-24(3)20(16)27)28-17(12)18(26)21-9-6-10-25-13(2)23-14-7-4-5-8-15(14)25/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,21,26)
InChIKeyJSYLBLJOURTELY-UHFFFAOYSA-N
XLogP2.78
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-butoxypropyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 36844445
3,5-dimethyl-4-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 134000780
N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55802264
N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 27163729
N-(2-cyclohexylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 53498116
3,5-dimethyl-4-oxo-N-[2-(4-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 38502629
4-acetamido-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 134036907
3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1,2-oxazole-5-carboxamide
CID 46519962
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide
CID 46514997
3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 51229719
3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide
CID 55514061
5-(furan-2-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
CID 110309358

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 51231452) is 3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCn2c(C)nc3ccccc32)sc2ncn(C)c(=O)c12.
What is the InChIKey of 3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JSYLBLJOURTELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-12-16-19(22-11-24(3)20(16)27)28-17(12)18(26)21-9-6-10-25-13(2)23-14-7-4-5-8-15(14)25/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,21,26).
What are the key properties of 3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 51231452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).