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

C21H25N3O2S2 — CID 112844720

IUPACN-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCCCCOCCNC(=O)CSc1ncnc2scc(-c3ccc(C)cc3)c12
InChIInChI=1S/C21H25N3O2S2/c1-3-4-10-26-11-9-22-18(25)13-28-21-19-17(12-27-20(19)23-14-24-21)16-7-5-15(2)6-8-16/h5-8,12,14H,3-4,9-11,13H2,1-2H3,(H,22,25)
InChIKeyGZOPFUWXQDVRAP-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.69
Rot. Bonds10

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

N-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 112844720) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID112844720
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC NameN-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCCCCOCCNC(=O)CSc1ncnc2scc(-c3ccc(C)cc3)c12
InChIInChI=1S/C21H25N3O2S2/c1-3-4-10-26-11-9-22-18(25)13-28-21-19-17(12-27-20(19)23-14-24-21)16-7-5-15(2)6-8-16/h5-8,12,14H,3-4,9-11,13H2,1-2H3,(H,22,25)
InChIKeyGZOPFUWXQDVRAP-UHFFFAOYSA-N
XLogP4.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2393174
N-(3-methylbutan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112785054
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
N-[[2-(methoxymethyl)phenyl]methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112817318
N-[(2-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 26734335
N-(2-methylphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 8714061
N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 33055583
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-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 2012176
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-morpholin-4-ylethanone
CID 1191732

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide (CID 112844720) is N-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide is CCCCOCCNC(=O)CSc1ncnc2scc(-c3ccc(C)cc3)c12.
What is the InChIKey of N-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is GZOPFUWXQDVRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-3-4-10-26-11-9-22-18(25)13-28-21-19-17(12-27-20(19)23-14-24-21)16-7-5-15(2)6-8-16/h5-8,12,14H,3-4,9-11,13H2,1-2H3,(H,22,25).
What are the key properties of N-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
N-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 415.58 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 112844720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).