5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide

C16H9N3O3S3 — CID 4113948

IUPAC5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nc(-c2cccs2)cs1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C16H9N3O3S3/c20-15(18-16-17-11(8-24-16)13-2-1-5-23-13)14-7-9-6-10(19(21)22)3-4-12(9)25-14/h1-8H,(H,17,18,20)
InChIKeyAXAUVNHNPUHOQY-UHFFFAOYSA-N
MW387.47 g/mol
LogP5.25
Rot. Bonds4

About 5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide

5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 4113948) has the molecular formula C16H9N3O3S3 and a molecular weight of 387.47 g/mol. Its IUPAC name is 5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID4113948
Molecular FormulaC16H9N3O3S3
Molecular Weight387.47 g/mol
Exact Mass386.98
IUPAC Name5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nc(-c2cccs2)cs1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C16H9N3O3S3/c20-15(18-16-17-11(8-24-16)13-2-1-5-23-13)14-7-9-6-10(19(21)22)3-4-12(9)25-14/h1-8H,(H,17,18,20)
InChIKeyAXAUVNHNPUHOQY-UHFFFAOYSA-N
XLogP5.25
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 4175471
N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16850445
5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3555955
4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
CID 108742114
N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 7167005
5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 30847514
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2671468
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 7615198
N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 959031
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 119506172

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide (CID 4113948) is 5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide is O=C(Nc1nc(-c2cccs2)cs1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is AXAUVNHNPUHOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O3S3/c20-15(18-16-17-11(8-24-16)13-2-1-5-23-13)14-7-9-6-10(19(21)22)3-4-12(9)25-14/h1-8H,(H,17,18,20).
What are the key properties of 5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide?
5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 387.47 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4113948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).