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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Related Compounds

N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine
CID 11673977
N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16850445
N-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]thiophene-2-carboxamide
CID 20896251
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011
[4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate
CID 46547004
N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiophene-2-carboxamide
CID 11913353
6-(3-nitrophenyl)-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide
CID 20537499
bis[2-(3-nitrophenyl)-4-pyridinyl]methanone
CID 141011336
3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 3291683
N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide
CID 2805976
N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine
CID 46227556
N-(4-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 3139607

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).