N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide

C15H10N4O3S — CID 23134753

IUPACN-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nccc(-c2cccc([N+](=O)[O-])c2)n1)c1cccs1
InChIInChI=1S/C15H10N4O3S/c20-14(13-5-2-8-23-13)18-15-16-7-6-12(17-15)10-3-1-4-11(9-10)19(21)22/h1-9H,(H,16,17,18,20)
InChIKeyNNEFUACFPXPFJP-UHFFFAOYSA-N
MW326.34 g/mol
LogP3.37
Rot. Bonds4

About N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide

N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide (PubChem CID 23134753) has the molecular formula C15H10N4O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide
PubChem CID23134753
Molecular FormulaC15H10N4O3S
Molecular Weight326.34 g/mol
Exact Mass326.05
IUPAC NameN-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nccc(-c2cccc([N+](=O)[O-])c2)n1)c1cccs1
InChIInChI=1S/C15H10N4O3S/c20-14(13-5-2-8-23-13)18-15-16-7-6-12(17-15)10-3-1-4-11(9-10)19(21)22/h1-9H,(H,16,17,18,20)
InChIKeyNNEFUACFPXPFJP-UHFFFAOYSA-N
XLogP3.37
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide (CID 23134753) is N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide is O=C(Nc1nccc(-c2cccc([N+](=O)[O-])c2)n1)c1cccs1.
What is the InChIKey of N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide?
The InChIKey is NNEFUACFPXPFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3S/c20-14(13-5-2-8-23-13)18-15-16-7-6-12(17-15)10-3-1-4-11(9-10)19(21)22/h1-9H,(H,16,17,18,20).
What are the key properties of N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide?
N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide has a molecular weight of 326.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 23134753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).