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

C22H17Cl2N3O2S — CID 40874829

IUPACN-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCCc1ccc(-c2csc3ncn(CC(=O)Nc4cc(Cl)cc(Cl)c4)c(=O)c23)cc1
InChIInChI=1S/C22H17Cl2N3O2S/c1-2-13-3-5-14(6-4-13)18-11-30-21-20(18)22(29)27(12-25-21)10-19(28)26-17-8-15(23)7-16(24)9-17/h3-9,11-12H,2,10H2,1H3,(H,26,28)
InChIKeyMDXHYBMKGNIOBM-UHFFFAOYSA-N
MW458.37 g/mol
LogP5.63
Rot. Bonds5

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

N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 40874829) has the molecular formula C22H17Cl2N3O2S and a molecular weight of 458.37 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID40874829
Molecular FormulaC22H17Cl2N3O2S
Molecular Weight458.37 g/mol
Exact Mass457.04
IUPAC NameN-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCCc1ccc(-c2csc3ncn(CC(=O)Nc4cc(Cl)cc(Cl)c4)c(=O)c23)cc1
InChIInChI=1S/C22H17Cl2N3O2S/c1-2-13-3-5-14(6-4-13)18-11-30-21-20(18)22(29)27(12-25-21)10-19(28)26-17-8-15(23)7-16(24)9-17/h3-9,11-12H,2,10H2,1H3,(H,26,28)
InChIKeyMDXHYBMKGNIOBM-UHFFFAOYSA-N
XLogP5.63
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 992632
N-(4-butylphenyl)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 28953905
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1189430
3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673676
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide
CID 40883304
N-(3-chloro-4-methylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 29110315
5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377
methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883642
2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 2076409
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8573283
ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883744
N-(3-fluoro-4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7629207

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 40874829) is N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is CCc1ccc(-c2csc3ncn(CC(=O)Nc4cc(Cl)cc(Cl)c4)c(=O)c23)cc1.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is MDXHYBMKGNIOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2S/c1-2-13-3-5-14(6-4-13)18-11-30-21-20(18)22(29)27(12-25-21)10-19(28)26-17-8-15(23)7-16(24)9-17/h3-9,11-12H,2,10H2,1H3,(H,26,28).
What are the key properties of N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 458.37 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 40874829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).