N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C16H12N4O4S — CID 135749586

IUPACN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1cc2c(s1)CCC2
InChIInChI=1S/C16H12N4O4S/c21-15(13-6-8-2-1-3-12(8)25-13)19-18-14-10-7-9(20(23)24)4-5-11(10)17-16(14)22/h4-7,17,22H,1-3H2/b19-18+
InChIKeyPLBNKCTYRPJPDT-VHEBQXMUSA-N
MW356.36 g/mol
LogP4.26
Rot. Bonds3

About N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 135749586) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID135749586
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1cc2c(s1)CCC2
InChIInChI=1S/C16H12N4O4S/c21-15(13-6-8-2-1-3-12(8)25-13)19-18-14-10-7-9(20(23)24)4-5-11(10)17-16(14)22/h4-7,17,22H,1-3H2/b19-18+
InChIKeyPLBNKCTYRPJPDT-VHEBQXMUSA-N
XLogP4.26
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide
CID 135486408
N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 135677318
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 4658670
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]furan-2-carboxamide
CID 3382763
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-methylbenzamide
CID 3870793
N,N'-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]octanediamide
CID 135544236
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-4-methyl-3-nitrobenzamide
CID 3675152
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]pyridine-2-carboxamide
CID 3101810
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]naphthalene-1-carboxamide
CID 135647538
(2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide
CID 135794995
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-4-methyl-2-nitrobenzamide
CID 135592265
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide
CID 4996808

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 135749586) is N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is O=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1cc2c(s1)CCC2.
What is the InChIKey of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is PLBNKCTYRPJPDT-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H12N4O4S/c21-15(13-6-8-2-1-3-12(8)25-13)19-18-14-10-7-9(20(23)24)4-5-11(10)17-16(14)22/h4-7,17,22H,1-3H2/b19-18+.
What are the key properties of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 356.36 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 135749586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).