4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine

C16H15N5O4S2 — CID 35885094

IUPAC4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C16H15N5O4S2/c22-21(23)13-3-1-2-4-14(13)27(24,25)20-8-6-19(7-9-20)15-12-5-10-26-16(12)18-11-17-15/h1-5,10-11H,6-9H2
InChIKeyCSGMBFAKOLVEGD-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.11
Rot. Bonds4

About 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine

4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 35885094) has the molecular formula C16H15N5O4S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID35885094
Molecular FormulaC16H15N5O4S2
Molecular Weight405.46 g/mol
Exact Mass405.06
IUPAC Name4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C16H15N5O4S2/c22-21(23)13-3-1-2-4-14(13)27(24,25)20-8-6-19(7-9-20)15-12-5-10-26-16(12)18-11-17-15/h1-5,10-11H,6-9H2
InChIKeyCSGMBFAKOLVEGD-UHFFFAOYSA-N
XLogP2.11
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine (CID 35885094) is 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is CSGMBFAKOLVEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S2/c22-21(23)13-3-1-2-4-14(13)27(24,25)20-8-6-19(7-9-20)15-12-5-10-26-16(12)18-11-17-15/h1-5,10-11H,6-9H2.
What are the key properties of 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 405.46 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 35885094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).