3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide

C15H12ClN5O3S — CID 17217235

IUPAC3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide
SMILESCc1c(/C=N/NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)cnn1C
InChIInChI=1S/C15H12ClN5O3S/c1-8-9(7-18-20(8)2)6-17-19-15(22)14-13(16)11-4-3-10(21(23)24)5-12(11)25-14/h3-7H,1-2H3,(H,19,22)/b17-6+
InChIKeyYFGMUQFVRQMIAQ-UBKPWBPPSA-N
MW377.81 g/mol
LogP3.27
Rot. Bonds4

About 3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide (PubChem CID 17217235) has the molecular formula C15H12ClN5O3S and a molecular weight of 377.81 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide
PubChem CID17217235
Molecular FormulaC15H12ClN5O3S
Molecular Weight377.81 g/mol
Exact Mass377.03
IUPAC Name3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide
SMILESCc1c(/C=N/NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)cnn1C
InChIInChI=1S/C15H12ClN5O3S/c1-8-9(7-18-20(8)2)6-17-19-15(22)14-13(16)11-4-3-10(21(23)24)5-12(11)25-14/h3-7H,1-2H3,(H,19,22)/b17-6+
InChIKeyYFGMUQFVRQMIAQ-UBKPWBPPSA-N
XLogP3.27
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 6874457
3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4150525
3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018443
3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide
CID 1008272
3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4319097
6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 34315623
3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 11741322
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 135644233
3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135822128
3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6873578
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
CID 831416

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide (CID 17217235) is 3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide is Cc1c(/C=N/NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)cnn1C.
What is the InChIKey of 3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is YFGMUQFVRQMIAQ-UBKPWBPPSA-N. The full InChI is InChI=1S/C15H12ClN5O3S/c1-8-9(7-18-20(8)2)6-17-19-15(22)14-13(16)11-4-3-10(21(23)24)5-12(11)25-14/h3-7H,1-2H3,(H,19,22)/b17-6+.
What are the key properties of 3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 377.81 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17217235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).