N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide

C21H22Cl2N4O2S — CID 39110764

IUPACN-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1sc2nc(CN3CCCC3)n(CC(=O)Nc3cccc(Cl)c3Cl)c(=O)c2c1C
InChIInChI=1S/C21H22Cl2N4O2S/c1-12-13(2)30-20-18(12)21(29)27(16(25-20)10-26-8-3-4-9-26)11-17(28)24-15-7-5-6-14(22)19(15)23/h5-7H,3-4,8-11H2,1-2H3,(H,24,28)
InChIKeySZVAQXPKVZCZTF-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.62
Rot. Bonds5

About N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide

N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 39110764) has the molecular formula C21H22Cl2N4O2S and a molecular weight of 465.41 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID39110764
Molecular FormulaC21H22Cl2N4O2S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC NameN-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1sc2nc(CN3CCCC3)n(CC(=O)Nc3cccc(Cl)c3Cl)c(=O)c2c1C
InChIInChI=1S/C21H22Cl2N4O2S/c1-12-13(2)30-20-18(12)21(29)27(16(25-20)10-26-8-3-4-9-26)11-17(28)24-15-7-5-6-14(22)19(15)23/h5-7H,3-4,8-11H2,1-2H3,(H,24,28)
InChIKeySZVAQXPKVZCZTF-UHFFFAOYSA-N
XLogP4.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 39110468
ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 39110590
3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39111408
2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 39112266
N-(2,3-dimethylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409147
5,6-dimethyl-3-propyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39112036
propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 39111553
butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 39111542
N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28529827
3-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39112122
N-(4-chloro-2-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 39968998
N-(3-chloro-4-methoxyphenyl)-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 23409475

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide (CID 39110764) is N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1sc2nc(CN3CCCC3)n(CC(=O)Nc3cccc(Cl)c3Cl)c(=O)c2c1C.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is SZVAQXPKVZCZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2S/c1-12-13(2)30-20-18(12)21(29)27(16(25-20)10-26-8-3-4-9-26)11-17(28)24-15-7-5-6-14(22)19(15)23/h5-7H,3-4,8-11H2,1-2H3,(H,24,28).
What are the key properties of N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 465.41 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 39110764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).