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

C20H23N3O3S2 — CID 46921917

IUPACN-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C20H23N3O3S2/c1-3-4-10-21-17(24)13-28-20-22-16-9-11-27-18(16)19(25)23(20)12-14-5-7-15(26-2)8-6-14/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,21,24)
InChIKeyDGDYIVUIGAWPTQ-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.52
Rot. Bonds9

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

N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46921917) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID46921917
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC NameN-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C20H23N3O3S2/c1-3-4-10-21-17(24)13-28-20-22-16-9-11-27-18(16)19(25)23(20)12-14-5-7-15(26-2)8-6-14/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,21,24)
InChIKeyDGDYIVUIGAWPTQ-UHFFFAOYSA-N
XLogP3.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921378
N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922074
N-butyl-2-[[5-[(4-methoxyphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50771070
methyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921960
N-(2-ethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921933
N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921949
N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921970
2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5079476
2-[3-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 20917907
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 46922124
N-(3,5-dimethoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922197
N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921778

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 46921917) is N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is CCCCNC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1.
What is the InChIKey of N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is DGDYIVUIGAWPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-3-4-10-21-17(24)13-28-20-22-16-9-11-27-18(16)19(25)23(20)12-14-5-7-15(26-2)8-6-14/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,21,24).
What are the key properties of N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 417.56 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46921917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).