N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide

C21H16ClN3O3S — CID 22422819

IUPACN-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)NCc1ccccc1Cl
InChIInChI=1S/C21H16ClN3O3S/c22-16-4-2-1-3-14(16)12-23-18(26)11-13-5-7-15(8-6-13)25-20(27)19-17(9-10-29-19)24-21(25)28/h1-10H,11-12H2,(H,23,26)(H,24,28)
InChIKeyDGBYFDGHPRENEG-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.25
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide (PubChem CID 22422819) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide
PubChem CID22422819
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)NCc1ccccc1Cl
InChIInChI=1S/C21H16ClN3O3S/c22-16-4-2-1-3-14(16)12-23-18(26)11-13-5-7-15(8-6-13)25-20(27)19-17(9-10-29-19)24-21(25)28/h1-10H,11-12H2,(H,23,26)(H,24,28)
InChIKeyDGBYFDGHPRENEG-UHFFFAOYSA-N
XLogP3.25
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(furan-2-ylmethyl)acetamide
CID 18592379
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CID 23119786
N-[(2-chlorophenyl)methyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110648111
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CID 3600020
2-[4-(2,4-dioxo-1H-pteridin-3-yl)phenyl]-N-(naphthalen-1-ylmethyl)acetamide
CID 101254839
N-[(2-chlorophenyl)methyl]-2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923538
N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 2134757
N-[(4-methylphenyl)methyl]-2-[4-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide
CID 22428354
N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide (CID 22422819) is N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide is O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide?
The InChIKey is DGBYFDGHPRENEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c22-16-4-2-1-3-14(16)12-23-18(26)11-13-5-7-15(8-6-13)25-20(27)19-17(9-10-29-19)24-21(25)28/h1-10H,11-12H2,(H,23,26)(H,24,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide has a molecular weight of 425.90 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide is sourced from PubChem (CID 22422819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).