N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide

C16H12Cl2N4OS — CID 6893195

IUPACN-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/NC(=O)c1cccs1
InChIInChI=1S/C16H12Cl2N4OS/c1-10-13(9-19-20-16(23)14-6-3-7-24-14)15(18)22(21-10)12-5-2-4-11(17)8-12/h2-9H,1H3,(H,20,23)/b19-9+
InChIKeyBQZUSOLVZDVNQF-DJKKODMXSA-N
MW379.27 g/mol
LogP4.31
Rot. Bonds4

About N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide

N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide (PubChem CID 6893195) has the molecular formula C16H12Cl2N4OS and a molecular weight of 379.27 g/mol. Its IUPAC name is N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
PubChem CID6893195
Molecular FormulaC16H12Cl2N4OS
Molecular Weight379.27 g/mol
Exact Mass378.01
IUPAC NameN-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/NC(=O)c1cccs1
InChIInChI=1S/C16H12Cl2N4OS/c1-10-13(9-19-20-16(23)14-6-3-7-24-14)15(18)22(21-10)12-5-2-4-11(17)8-12/h2-9H,1H3,(H,20,23)/b19-9+
InChIKeyBQZUSOLVZDVNQF-DJKKODMXSA-N
XLogP4.31
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide (CID 6893195) is N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/NC(=O)c1cccs1.
What is the InChIKey of N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide?
The InChIKey is BQZUSOLVZDVNQF-DJKKODMXSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS/c1-10-13(9-19-20-16(23)14-6-3-7-24-14)15(18)22(21-10)12-5-2-4-11(17)8-12/h2-9H,1H3,(H,20,23)/b19-9+.
What are the key properties of N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide?
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 379.27 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 6893195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).