3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide

C16H14ClN3OS — CID 6894066

IUPAC3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)N/N=C/c3cccn3C)sc2c1
InChIInChI=1S/C16H14ClN3OS/c1-10-5-6-12-13(8-10)22-15(14(12)17)16(21)19-18-9-11-4-3-7-20(11)2/h3-9H,1-2H3,(H,19,21)/b18-9+
InChIKeyWUIYBYNMOJFGNB-GIJQJNRQSA-N
MW331.83 g/mol
LogP3.97
Rot. Bonds3

About 3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 6894066) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID6894066
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)N/N=C/c3cccn3C)sc2c1
InChIInChI=1S/C16H14ClN3OS/c1-10-5-6-12-13(8-10)22-15(14(12)17)16(21)19-18-9-11-4-3-7-20(11)2/h3-9H,1-2H3,(H,19,21)/b18-9+
InChIKeyWUIYBYNMOJFGNB-GIJQJNRQSA-N
XLogP3.97
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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 3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 6894066) is 3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)N/N=C/c3cccn3C)sc2c1.
What is the InChIKey of 3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is WUIYBYNMOJFGNB-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-10-5-6-12-13(8-10)22-15(14(12)17)16(21)19-18-9-11-4-3-7-20(11)2/h3-9H,1-2H3,(H,19,21)/b18-9+.
What are the key properties of 3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 331.83 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6894066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).