N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

C21H15ClFN3O2S — CID 16805574

IUPACN-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCC(C(=O)Nc1ccccc1Cl)n1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C21H15ClFN3O2S/c1-12(19(27)25-17-5-3-2-4-16(17)22)26-11-24-20-18(21(26)28)15(10-29-20)13-6-8-14(23)9-7-13/h2-12H,1H3,(H,25,27)
InChIKeyCCQUTYMYCUNAEM-UHFFFAOYSA-N
MW427.89 g/mol
LogP5.12
Rot. Bonds4

About N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 16805574) has the molecular formula C21H15ClFN3O2S and a molecular weight of 427.89 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID16805574
Molecular FormulaC21H15ClFN3O2S
Molecular Weight427.89 g/mol
Exact Mass427.06
IUPAC NameN-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCC(C(=O)Nc1ccccc1Cl)n1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C21H15ClFN3O2S/c1-12(19(27)25-17-5-3-2-4-16(17)22)26-11-24-20-18(21(26)28)15(10-29-20)13-6-8-14(23)9-7-13/h2-12H,1H3,(H,25,27)
InChIKeyCCQUTYMYCUNAEM-UHFFFAOYSA-N
XLogP5.12
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639464
N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639432
N-(2-methoxyphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44638161
(2R)-N-(2,3-dimethylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7710373
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide
CID 44639316
N-(2,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639198
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide
CID 40840671
(2S)-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 40842452
N-(2,5-dichlorophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639196
2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 44640278
N-(4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4081823
benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1192569

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (CID 16805574) is N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is CC(C(=O)Nc1ccccc1Cl)n1cnc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is CCQUTYMYCUNAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2S/c1-12(19(27)25-17-5-3-2-4-16(17)22)26-11-24-20-18(21(26)28)15(10-29-20)13-6-8-14(23)9-7-13/h2-12H,1H3,(H,25,27).
What are the key properties of N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 427.89 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 16805574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).