N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide

C20H23N3OS2 — CID 5238223

IUPACN-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide
SMILESCc1cccc(C)c1NC(=O)CCCSc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C20H23N3OS2/c1-12-7-5-8-13(2)18(12)23-16(24)9-6-10-25-19-17-14(3)15(4)26-20(17)22-11-21-19/h5,7-8,11H,6,9-10H2,1-4H3,(H,23,24)
InChIKeyFHSKFVGPUXSVJO-UHFFFAOYSA-N
MW385.56 g/mol
LogP5.44
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide

N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide (PubChem CID 5238223) has the molecular formula C20H23N3OS2 and a molecular weight of 385.56 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide
PubChem CID5238223
Molecular FormulaC20H23N3OS2
Molecular Weight385.56 g/mol
Exact Mass385.13
IUPAC NameN-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide
SMILESCc1cccc(C)c1NC(=O)CCCSc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C20H23N3OS2/c1-12-7-5-8-13(2)18(12)23-16(24)9-6-10-25-19-17-14(3)15(4)26-20(17)22-11-21-19/h5,7-8,11H,6,9-10H2,1-4H3,(H,23,24)
InChIKeyFHSKFVGPUXSVJO-UHFFFAOYSA-N
XLogP5.44
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144552
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
N-(2,6-dichloro-3-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7887525
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 43384938
N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144559
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2524347
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 4875922
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2536623
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-phenylacetohydrazide
CID 1142938
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2377719
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4131791
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2390487

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide (CID 5238223) is N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide is Cc1cccc(C)c1NC(=O)CCCSc1ncnc2sc(C)c(C)c12.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide?
The InChIKey is FHSKFVGPUXSVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS2/c1-12-7-5-8-13(2)18(12)23-16(24)9-6-10-25-19-17-14(3)15(4)26-20(17)22-11-21-19/h5,7-8,11H,6,9-10H2,1-4H3,(H,23,24).
What are the key properties of N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide?
N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide has a molecular weight of 385.56 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide is sourced from PubChem (CID 5238223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).