N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C20H14N4O3S2 — CID 35686306

IUPACN-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H14N4O3S2/c25-17(23-15-8-4-5-9-16(15)24(26)27)11-29-20-18-14(13-6-2-1-3-7-13)10-28-19(18)21-12-22-20/h1-10,12H,11H2,(H,23,25)
InChIKeyMTRJPHXFZKLICO-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.00
Rot. Bonds6

About N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 35686306) has the molecular formula C20H14N4O3S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID35686306
Molecular FormulaC20H14N4O3S2
Molecular Weight422.49 g/mol
Exact Mass422.05
IUPAC NameN-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H14N4O3S2/c25-17(23-15-8-4-5-9-16(15)24(26)27)11-29-20-18-14(13-6-2-1-3-7-13)10-28-19(18)21-12-22-20/h1-10,12H,11H2,(H,23,25)
InChIKeyMTRJPHXFZKLICO-UHFFFAOYSA-N
XLogP5.00
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1156706
N-(2-methylphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 8714061
N-(3-acetamidophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1173295
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 3495979
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 1075053
N-cyclopentyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1154282
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2558618
N-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2393174
2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4791260
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 28526981
N-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]butanamide
CID 2946517

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 35686306) is N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is MTRJPHXFZKLICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S2/c25-17(23-15-8-4-5-9-16(15)24(26)27)11-29-20-18-14(13-6-2-1-3-7-13)10-28-19(18)21-12-22-20/h1-10,12H,11H2,(H,23,25).
What are the key properties of N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 422.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 35686306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).