N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C22H17Cl2N3O2S — CID 40824779

IUPACN-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1sc2ncn(CC(=O)Nc3cccc(Cl)c3C)c(=O)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2N3O2S/c1-12-16(24)4-3-5-17(12)26-18(28)10-27-11-25-21-20(22(27)29)19(13(2)30-21)14-6-8-15(23)9-7-14/h3-9,11H,10H2,1-2H3,(H,26,28)
InChIKeyPMAAJGFKNHXLEP-UHFFFAOYSA-N
MW458.37 g/mol
LogP5.69
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 40824779) has the molecular formula C22H17Cl2N3O2S and a molecular weight of 458.37 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID40824779
Molecular FormulaC22H17Cl2N3O2S
Molecular Weight458.37 g/mol
Exact Mass457.04
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1sc2ncn(CC(=O)Nc3cccc(Cl)c3C)c(=O)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2N3O2S/c1-12-16(24)4-3-5-17(12)26-18(28)10-27-11-25-21-20(22(27)29)19(13(2)30-21)14-6-8-15(23)9-7-14/h3-9,11H,10H2,1-2H3,(H,26,28)
InChIKeyPMAAJGFKNHXLEP-UHFFFAOYSA-N
XLogP5.69
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 40824782
N-(2,4-dichlorophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40883311
N-(4-tert-butylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40903564
N-(2-bromophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913815
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 40824781
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 7574887
N-benzyl-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40824787
N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885834
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 40825214
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 40825169
2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40873667
N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 44636416

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 40824779) is N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1sc2ncn(CC(=O)Nc3cccc(Cl)c3C)c(=O)c2c1-c1ccc(Cl)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is PMAAJGFKNHXLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2S/c1-12-16(24)4-3-5-17(12)26-18(28)10-27-11-25-21-20(22(27)29)19(13(2)30-21)14-6-8-15(23)9-7-14/h3-9,11H,10H2,1-2H3,(H,26,28).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 458.37 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 40824779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).