N-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H21ClN2O2S — CID 139068291

IUPACN-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2Cl)CCCC3)cc1
InChIInChI=1S/C23H21ClN2O2S/c1-28-16-12-10-15(11-13-16)14-25-23-21(17-6-2-5-9-20(17)29-23)22(27)26-19-8-4-3-7-18(19)24/h3-4,7-8,10-14H,2,5-6,9H2,1H3,(H,26,27)/b25-14+
InChIKeyWNXUOHLMVSKFPV-AFUMVMLFSA-N
MW424.95 g/mol
LogP6.29
Rot. Bonds5

About N-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 139068291) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID139068291
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC NameN-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2Cl)CCCC3)cc1
InChIInChI=1S/C23H21ClN2O2S/c1-28-16-12-10-15(11-13-16)14-25-23-21(17-6-2-5-9-20(17)29-23)22(27)26-19-8-4-3-7-18(19)24/h3-4,7-8,10-14H,2,5-6,9H2,1H3,(H,26,27)/b25-14+
InChIKeyWNXUOHLMVSKFPV-AFUMVMLFSA-N
XLogP6.29
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 139068291) is N-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2Cl)CCCC3)cc1.
What is the InChIKey of N-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WNXUOHLMVSKFPV-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-28-16-12-10-15(11-13-16)14-25-23-21(17-6-2-5-9-20(17)29-23)22(27)26-19-8-4-3-7-18(19)24/h3-4,7-8,10-14H,2,5-6,9H2,1H3,(H,26,27)/b25-14+.
What are the key properties of N-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 424.95 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 139068291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).