N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide

C22H13N3O4S — CID 5193061

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C22H13N3O4S/c26-21(20-12-14-11-16(25(27)28)8-9-19(14)30-20)23-15-5-3-4-13(10-15)22-24-17-6-1-2-7-18(17)29-22/h1-12H,(H,23,26)
InChIKeyXTTGHZLCRCEKRB-UHFFFAOYSA-N
MW415.43 g/mol
LogP5.87
Rot. Bonds4

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide

N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 5193061) has the molecular formula C22H13N3O4S and a molecular weight of 415.43 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID5193061
Molecular FormulaC22H13N3O4S
Molecular Weight415.43 g/mol
Exact Mass415.06
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C22H13N3O4S/c26-21(20-12-14-11-16(25(27)28)8-9-19(14)30-20)23-15-5-3-4-13(10-15)22-24-17-6-1-2-7-18(17)29-22/h1-12H,(H,23,26)
InChIKeyXTTGHZLCRCEKRB-UHFFFAOYSA-N
XLogP5.87
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.43
LogP ≤ 55.87
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-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3501966
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1344263
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 23937936
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-chlorobenzamide
CID 3968196
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 1348589
5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 4175471
4-nitro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 4599218
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide
CID 39380150
2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
CID 2173634
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide
CID 7565162
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide (CID 5193061) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide is O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is XTTGHZLCRCEKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O4S/c26-21(20-12-14-11-16(25(27)28)8-9-19(14)30-20)23-15-5-3-4-13(10-15)22-24-17-6-1-2-7-18(17)29-22/h1-12H,(H,23,26).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5193061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).