N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C20H21N5O2S — CID 91822194

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC(CC(C)C)c2nc3ccccc3[nH]2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C20H21N5O2S/c1-10(2)8-14(17-23-12-6-4-5-7-13(12)24-17)25-19(27)16-11(3)15-18(26)21-9-22-20(15)28-16/h4-7,9-10,14H,8H2,1-3H3,(H,23,24)(H,25,27)(H,21,22,26)
InChIKeyWPPNMOUYZZEYIU-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.69
Rot. Bonds5

About N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 91822194) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID91822194
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC(CC(C)C)c2nc3ccccc3[nH]2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C20H21N5O2S/c1-10(2)8-14(17-23-12-6-4-5-7-13(12)24-17)25-19(27)16-11(3)15-18(26)21-9-22-20(15)28-16/h4-7,9-10,14H,8H2,1-3H3,(H,23,24)(H,25,27)(H,21,22,26)
InChIKeyWPPNMOUYZZEYIU-UHFFFAOYSA-N
XLogP3.69
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4,5-dimethylthiophene-2-carboxamide
CID 112798359
N-(1,3-dihydroxypropan-2-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 65312350
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]pyridine-2-carboxamide
CID 41036697
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,5-dimethylpyrrole-2-carboxamide
CID 112802220
(2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid
CID 39164923
(2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid
CID 39164951
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 46974338
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide
CID 27448120
5-methyl-4-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 91639491
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-bromo-4-fluorobenzamide
CID 55430385
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 112798367
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 47012134

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 91822194) is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC(CC(C)C)c2nc3ccccc3[nH]2)sc2nc[nH]c(=O)c12.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WPPNMOUYZZEYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-10(2)8-14(17-23-12-6-4-5-7-13(12)24-17)25-19(27)16-11(3)15-18(26)21-9-22-20(15)28-16/h4-7,9-10,14H,8H2,1-3H3,(H,23,24)(H,25,27)(H,21,22,26).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 91822194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).