3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide

C16H10ClN3O3S — CID 4319097

IUPAC3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccccc1[N+](=O)[O-])c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10ClN3O3S/c17-14-11-6-2-4-8-13(11)24-15(14)16(21)19-18-9-10-5-1-3-7-12(10)20(22)23/h1-9H,(H,19,21)
InChIKeyYZTYBRHAFIHQQH-UHFFFAOYSA-N
MW359.79 g/mol
LogP4.23
Rot. Bonds4

About 3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 4319097) has the molecular formula C16H10ClN3O3S and a molecular weight of 359.79 g/mol. Its IUPAC name is 3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID4319097
Molecular FormulaC16H10ClN3O3S
Molecular Weight359.79 g/mol
Exact Mass359.01
IUPAC Name3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccccc1[N+](=O)[O-])c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10ClN3O3S/c17-14-11-6-2-4-8-13(11)24-15(14)16(21)19-18-9-10-5-1-3-7-12(10)20(22)23/h1-9H,(H,19,21)
InChIKeyYZTYBRHAFIHQQH-UHFFFAOYSA-N
XLogP4.23
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 11741322
3-chloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018383
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4134979
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 135644233
N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide
CID 10616099
3-chloro-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135615009
3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135578335
3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 1420431
3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135822128
3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5011440
3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 136689728
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 4319097) is 3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is O=C(NN=Cc1ccccc1[N+](=O)[O-])c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is YZTYBRHAFIHQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O3S/c17-14-11-6-2-4-8-13(11)24-15(14)16(21)19-18-9-10-5-1-3-7-12(10)20(22)23/h1-9H,(H,19,21).
What are the key properties of 3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 359.79 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4319097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).