6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one

C21H22FN3O2S — CID 5159967

IUPAC6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCCCCC2)sc2ncn(Cc3ccccc3F)c(=O)c12
InChIInChI=1S/C21H22FN3O2S/c1-14-17-19(28-18(14)21(27)24-10-6-2-3-7-11-24)23-13-25(20(17)26)12-15-8-4-5-9-16(15)22/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3
InChIKeySGTFOBCRQQMXKL-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.97
Rot. Bonds3

About 6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one

6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 5159967) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID5159967
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCCCCC2)sc2ncn(Cc3ccccc3F)c(=O)c12
InChIInChI=1S/C21H22FN3O2S/c1-14-17-19(28-18(14)21(27)24-10-6-2-3-7-11-24)23-13-25(20(17)26)12-15-8-4-5-9-16(15)22/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3
InChIKeySGTFOBCRQQMXKL-UHFFFAOYSA-N
XLogP3.97
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 23996004
N-(3-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4192761
N-benzyl-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5159971
N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4518307
N-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23966738
1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 110498083
N-(2,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3345764
(4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23963765
3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 5159702
N-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4192764
6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 6618596
N-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4518303

Frequently Asked Questions

What is the IUPAC name of 6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one (CID 5159967) is 6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCCCCC2)sc2ncn(Cc3ccccc3F)c(=O)c12.
What is the InChIKey of 6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is SGTFOBCRQQMXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-14-17-19(28-18(14)21(27)24-10-6-2-3-7-11-24)23-13-25(20(17)26)12-15-8-4-5-9-16(15)22/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3.
What are the key properties of 6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 399.49 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5159967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).