N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C21H25N3O4S2 — CID 46922333

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2CC(C)C)cc1OC
InChIInChI=1S/C21H25N3O4S2/c1-13(2)11-24-20(26)19-15(7-8-29-19)23-21(24)30-12-18(25)22-10-14-5-6-16(27-3)17(9-14)28-4/h5-9,13H,10-12H2,1-4H3,(H,22,25)
InChIKeyDXKIXJBUNHHVJD-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.54
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46922333) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID46922333
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2CC(C)C)cc1OC
InChIInChI=1S/C21H25N3O4S2/c1-13(2)11-24-20(26)19-15(7-8-29-19)23-21(24)30-12-18(25)22-10-14-5-6-16(27-3)17(9-14)28-4/h5-9,13H,10-12H2,1-4H3,(H,22,25)
InChIKeyDXKIXJBUNHHVJD-UHFFFAOYSA-N
XLogP3.54
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922269
N-(2-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922256
N-(3,5-dimethoxyphenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922298
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336362
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3242940
2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 46922284
N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922344
N-(3,4-difluorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922341
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 3262699
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925704
N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921917
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 46921486

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 46922333) is N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2CC(C)C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is DXKIXJBUNHHVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-13(2)11-24-20(26)19-15(7-8-29-19)23-21(24)30-12-18(25)22-10-14-5-6-16(27-3)17(9-14)28-4/h5-9,13H,10-12H2,1-4H3,(H,22,25).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 447.58 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46922333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).