2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide

C18H18ClN3O3S — CID 46923527

IUPAC2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21
InChIInChI=1S/C18H18ClN3O3S/c1-2-8-20-15(23)11-21-14-7-9-26-16(14)17(24)22(18(21)25)10-12-5-3-4-6-13(12)19/h3-7,9H,2,8,10-11H2,1H3,(H,20,23)
InChIKeyQOXARRYDBATTQQ-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.45
Rot. Bonds6

About 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide

2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide (PubChem CID 46923527) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide
PubChem CID46923527
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21
InChIInChI=1S/C18H18ClN3O3S/c1-2-8-20-15(23)11-21-14-7-9-26-16(14)17(24)22(18(21)25)10-12-5-3-4-6-13(12)19/h3-7,9H,2,8,10-11H2,1H3,(H,20,23)
InChIKeyQOXARRYDBATTQQ-UHFFFAOYSA-N
XLogP2.45
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923538
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 46922848
N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246592
2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46246524
N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926510
3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 15988979
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(2-chlorophenyl)acetamide
CID 46923168
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46922860
N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246561
N-(2,3-dichlorophenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22428217
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 53199387
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922850

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide (CID 46923527) is 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide is CCCNC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide?
The InChIKey is QOXARRYDBATTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-2-8-20-15(23)11-21-14-7-9-26-16(14)17(24)22(18(21)25)10-12-5-3-4-6-13(12)19/h3-7,9H,2,8,10-11H2,1H3,(H,20,23).
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide?
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide has a molecular weight of 391.88 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide is sourced from PubChem (CID 46923527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).