3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide

C18H11Cl2N3OS — CID 136689728

IUPAC3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C\c1c(Cl)[nH]c2ccccc12)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H11Cl2N3OS/c19-15-11-6-2-4-8-14(11)25-16(15)18(24)23-21-9-12-10-5-1-3-7-13(10)22-17(12)20/h1-9,22H,(H,23,24)/b21-9-
InChIKeyJBNHJXLVBXWVIV-NKVSQWTQSA-N
MW388.28 g/mol
LogP5.45
Rot. Bonds3

About 3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 136689728) has the molecular formula C18H11Cl2N3OS and a molecular weight of 388.28 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID136689728
Molecular FormulaC18H11Cl2N3OS
Molecular Weight388.28 g/mol
Exact Mass387.00
IUPAC Name3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C\c1c(Cl)[nH]c2ccccc12)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H11Cl2N3OS/c19-15-11-6-2-4-8-14(11)25-16(15)18(24)23-21-9-12-10-5-1-3-7-13(10)22-17(12)20/h1-9,22H,(H,23,24)/b21-9-
InChIKeyJBNHJXLVBXWVIV-NKVSQWTQSA-N
XLogP5.45
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.28
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

3-chloro-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135559981
3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677
3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 136918892
3-chloro-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135615009
3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5011440
3-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5375396
3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4319097
3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 1414672
3-chloro-N-[2-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4535802
3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135613492
3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4689415

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 136689728) is 3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide is O=C(N/N=C\c1c(Cl)[nH]c2ccccc12)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is JBNHJXLVBXWVIV-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H11Cl2N3OS/c19-15-11-6-2-4-8-14(11)25-16(15)18(24)23-21-9-12-10-5-1-3-7-13(10)22-17(12)20/h1-9,22H,(H,23,24)/b21-9-.
What are the key properties of 3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 388.28 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 136689728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).