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

C24H22Cl2N2O2S — CID 126167152

IUPAC2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1Cl
InChIInChI=1S/C24H22Cl2N2O2S/c1-2-30-20-12-7-15(13-19(20)26)14-27-24-22(18-5-3-4-6-21(18)31-24)23(29)28-17-10-8-16(25)9-11-17/h7-14H,2-6H2,1H3,(H,28,29)
InChIKeyJSFAACFENPRMBZ-UHFFFAOYSA-N
MW473.43 g/mol
LogP7.34
Rot. Bonds6

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

2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126167152) has the molecular formula C24H22Cl2N2O2S and a molecular weight of 473.43 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126167152
Molecular FormulaC24H22Cl2N2O2S
Molecular Weight473.43 g/mol
Exact Mass472.08
IUPAC Name2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1Cl
InChIInChI=1S/C24H22Cl2N2O2S/c1-2-30-20-12-7-15(13-19(20)26)14-27-24-22(18-5-3-4-6-21(18)31-24)23(29)28-17-10-8-16(25)9-11-17/h7-14H,2-6H2,1H3,(H,28,29)
InChIKeyJSFAACFENPRMBZ-UHFFFAOYSA-N
XLogP7.34
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126150005
N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4081548
(6S)-6-tert-butyl-2-[(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126090063
2-[[3-bromo-4-(cyanomethoxy)phenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126018076
(6R)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126091587
ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126071847
2-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126025676
ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135832386
ethyl 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726587
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2717602
2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084955
N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126020769

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126167152) is 2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JSFAACFENPRMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O2S/c1-2-30-20-12-7-15(13-19(20)26)14-27-24-22(18-5-3-4-6-21(18)31-24)23(29)28-17-10-8-16(25)9-11-17/h7-14H,2-6H2,1H3,(H,28,29).
What are the key properties of 2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 473.43 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126167152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).