N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C20H22FN3O2S — CID 4518307

IUPACN-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCN(C)C(=O)c1sc2ncn(Cc3ccccc3F)c(=O)c2c1C
InChIInChI=1S/C20H22FN3O2S/c1-4-5-10-23(3)20(26)17-13(2)16-18(27-17)22-12-24(19(16)25)11-14-8-6-7-9-15(14)21/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyZDYLCTRNZYRLHX-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.83
Rot. Bonds6

About N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4518307) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4518307
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCN(C)C(=O)c1sc2ncn(Cc3ccccc3F)c(=O)c2c1C
InChIInChI=1S/C20H22FN3O2S/c1-4-5-10-23(3)20(26)17-13(2)16-18(27-17)22-12-24(19(16)25)11-14-8-6-7-9-15(14)21/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyZDYLCTRNZYRLHX-UHFFFAOYSA-N
XLogP3.83
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5159971
3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110498093
6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 5159967
(4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23963765
(4-propylphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23883734
3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 5159702
N-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23966738
N-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4518303
N-(3-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4192761
N-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4192764
3-benzyl-N-ethyl-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 110498125
N,5-dimethyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 20970494

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 4518307) is N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is CCCCN(C)C(=O)c1sc2ncn(Cc3ccccc3F)c(=O)c2c1C.
What is the InChIKey of N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZDYLCTRNZYRLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-4-5-10-23(3)20(26)17-13(2)16-18(27-17)22-12-24(19(16)25)11-14-8-6-7-9-15(14)21/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4518307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).