N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide

C12H14N4O3S — CID 118722901

IUPACN-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide
SMILESO=C(NCCCCn1ccnc1[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C12H14N4O3S/c17-11(10-3-8-20-9-10)13-4-1-2-6-15-7-5-14-12(15)16(18)19/h3,5,7-9H,1-2,4,6H2,(H,13,17)
InChIKeyGEEXXHGPIYKSPG-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.06
Rot. Bonds7

About N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide

N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide (PubChem CID 118722901) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide
PubChem CID118722901
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC NameN-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide
SMILESO=C(NCCCCn1ccnc1[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C12H14N4O3S/c17-11(10-3-8-20-9-10)13-4-1-2-6-15-7-5-14-12(15)16(18)19/h3,5,7-9H,1-2,4,6H2,(H,13,17)
InChIKeyGEEXXHGPIYKSPG-UHFFFAOYSA-N
XLogP2.06
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide (CID 118722901) is N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide is O=C(NCCCCn1ccnc1[N+](=O)[O-])c1ccsc1.
What is the InChIKey of N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide?
The InChIKey is GEEXXHGPIYKSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c17-11(10-3-8-20-9-10)13-4-1-2-6-15-7-5-14-12(15)16(18)19/h3,5,7-9H,1-2,4,6H2,(H,13,17).
What are the key properties of N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide?
N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide has a molecular weight of 294.34 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide is sourced from PubChem (CID 118722901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).