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

C24H22ClN3O2S — CID 28953905

IUPACN-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCCCCc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1
InChIInChI=1S/C24H22ClN3O2S/c1-2-3-4-16-5-11-19(12-6-16)27-21(29)13-28-15-26-23-22(24(28)30)20(14-31-23)17-7-9-18(25)10-8-17/h5-12,14-15H,2-4,13H2,1H3,(H,27,29)
InChIKeyGMEOBNCDWRHKEN-UHFFFAOYSA-N
MW451.98 g/mol
LogP5.76
Rot. Bonds7

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

N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 28953905) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID28953905
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC NameN-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCCCCc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1
InChIInChI=1S/C24H22ClN3O2S/c1-2-3-4-16-5-11-19(12-6-16)27-21(29)13-28-15-26-23-22(24(28)30)20(14-31-23)17-7-9-18(25)10-8-17/h5-12,14-15H,2-4,13H2,1H3,(H,27,29)
InChIKeyGMEOBNCDWRHKEN-UHFFFAOYSA-N
XLogP5.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1189430
N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40874829
N-(4-ethylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 992632
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8573283
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide
CID 40883304
2-[[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-N-methylacetamide
CID 8573262
butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 44640327
N-(4-butylphenyl)-2-[7-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45499033
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)acetamide
CID 1078323
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(1,2-oxazol-3-yl)acetamide
CID 17424884
methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883642
N-(4-bromophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40824039

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 28953905) is N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is CCCCc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is GMEOBNCDWRHKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-2-3-4-16-5-11-19(12-6-16)27-21(29)13-28-15-26-23-22(24(28)30)20(14-31-23)17-7-9-18(25)10-8-17/h5-12,14-15H,2-4,13H2,1H3,(H,27,29).
What are the key properties of N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 451.98 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 28953905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).