2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C21H23N3O5S — CID 46922963

IUPAC2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCC3CCCO3)c2=O)c1
InChIInChI=1S/C21H23N3O5S/c1-28-15-5-2-4-14(10-15)12-24-20(26)19-17(7-9-30-19)23(21(24)27)13-18(25)22-11-16-6-3-8-29-16/h2,4-5,7,9-10,16H,3,6,8,11-13H2,1H3,(H,22,25)
InChIKeyLHHYZMYCRMVVJB-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.58
Rot. Bonds7

About 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 46922963) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID46922963
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCC3CCCO3)c2=O)c1
InChIInChI=1S/C21H23N3O5S/c1-28-15-5-2-4-14(10-15)12-24-20(26)19-17(7-9-30-19)23(21(24)27)13-18(25)22-11-16-6-3-8-29-16/h2,4-5,7,9-10,16H,3,6,8,11-13H2,1H3,(H,22,25)
InChIKeyLHHYZMYCRMVVJB-UHFFFAOYSA-N
XLogP1.58
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 6486383
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 46922960
2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53199550
2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 95113637
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 46923002
N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923035
ethyl 4-[[2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 46922954
N-(3-cyanophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923024
N-(3-chloro-4-methoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922977
N-(3,5-dimethoxyphenyl)-2-[3-[(3-ethoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923552
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 46922947
4-benzyl-2-(3-methoxyphenyl)-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005410

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 46922963) is 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide is COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCC3CCCO3)c2=O)c1.
What is the InChIKey of 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is LHHYZMYCRMVVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-28-15-5-2-4-14(10-15)12-24-20(26)19-17(7-9-30-19)23(21(24)27)13-18(25)22-11-16-6-3-8-29-16/h2,4-5,7,9-10,16H,3,6,8,11-13H2,1H3,(H,22,25).
What are the key properties of 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 429.50 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 46922963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).