N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide

C23H21N3O2S2 — CID 33055583

IUPACN-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1cccc(CNC(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)c1
InChIInChI=1S/C23H21N3O2S2/c1-15-6-8-17(9-7-15)19-12-29-22-21(19)23(26-14-25-22)30-13-20(27)24-11-16-4-3-5-18(10-16)28-2/h3-10,12,14H,11,13H2,1-2H3,(H,24,27)
InChIKeyTVWFKXSEWKPDIM-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.08
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide

N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 33055583) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID33055583
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1cccc(CNC(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)c1
InChIInChI=1S/C23H21N3O2S2/c1-15-6-8-17(9-7-15)19-12-29-22-21(19)23(26-14-25-22)30-13-20(27)24-11-16-4-3-5-18(10-16)28-2/h3-10,12,14H,11,13H2,1-2H3,(H,24,27)
InChIKeyTVWFKXSEWKPDIM-UHFFFAOYSA-N
XLogP5.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
CID 2024163
N-[(2-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 26734335
N-[[2-(methoxymethyl)phenyl]methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112817318
N-[(3-methoxyphenyl)methyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7558211
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetamide
CID 43816558
N-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112844720
N-(2-methylphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 8714061
N-(3-methylbutan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112785054
N-[4-(dimethylamino)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 2218750
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
N-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2393174
N-(3-acetamidophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1173295

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide (CID 33055583) is N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide is COc1cccc(CNC(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is TVWFKXSEWKPDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-15-6-8-17(9-7-15)19-12-29-22-21(19)23(26-14-25-22)30-13-20(27)24-11-16-4-3-5-18(10-16)28-2/h3-10,12,14H,11,13H2,1-2H3,(H,24,27).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 435.57 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 33055583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).