N-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C13H10ClN3O3S — CID 104820287

IUPACN-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESO=C(Nc1nc(Cl)ccc1[N+](=O)[O-])c1cc2c(s1)CCC2
InChIInChI=1S/C13H10ClN3O3S/c14-11-5-4-8(17(19)20)12(15-11)16-13(18)10-6-7-2-1-3-9(7)21-10/h4-6H,1-3H2,(H,15,16,18)
InChIKeyVXFMFUQLRHPFMP-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.45
Rot. Bonds3

About N-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 104820287) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is N-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID104820287
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC NameN-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESO=C(Nc1nc(Cl)ccc1[N+](=O)[O-])c1cc2c(s1)CCC2
InChIInChI=1S/C13H10ClN3O3S/c14-11-5-4-8(17(19)20)12(15-11)16-13(18)10-6-7-2-1-3-9(7)21-10/h4-6H,1-3H2,(H,15,16,18)
InChIKeyVXFMFUQLRHPFMP-UHFFFAOYSA-N
XLogP3.45
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 104820287) is N-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is O=C(Nc1nc(Cl)ccc1[N+](=O)[O-])c1cc2c(s1)CCC2.
What is the InChIKey of N-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is VXFMFUQLRHPFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c14-11-5-4-8(17(19)20)12(15-11)16-13(18)10-6-7-2-1-3-9(7)21-10/h4-6H,1-3H2,(H,15,16,18).
What are the key properties of N-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 323.76 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 104820287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).