N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H25N3O2S — CID 126390106

IUPACN-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCN1C(=O)C(=Nc2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCC3)c2ccccc21
InChIInChI=1S/C27H25N3O2S/c1-3-16-30-21-10-6-4-8-19(21)24(27(30)32)29-26-23(20-9-5-7-11-22(20)33-26)25(31)28-18-14-12-17(2)13-15-18/h3-4,6,8,10,12-15H,1,5,7,9,11,16H2,2H3,(H,28,31)
InChIKeyAHTPCXVLKDUHIM-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.84
Rot. Bonds5

About N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126390106) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126390106
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC NameN-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCN1C(=O)C(=Nc2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCC3)c2ccccc21
InChIInChI=1S/C27H25N3O2S/c1-3-16-30-21-10-6-4-8-19(21)24(27(30)32)29-26-23(20-9-5-7-11-22(20)33-26)25(31)28-18-14-12-17(2)13-15-18/h3-4,6,8,10,12-15H,1,5,7,9,11,16H2,2H3,(H,28,31)
InChIKeyAHTPCXVLKDUHIM-UHFFFAOYSA-N
XLogP5.84
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44825078
2-[[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23799063
ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate
CID 126393076
N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126019513
2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126118756
2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135473450
2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126125708
N-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126120777
3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one
CID 3513622
2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126150005
N-(4-methylphenyl)-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126105562
N-(3,4-dimethylphenyl)-2-[(2-hydroxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 135718831

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126390106) is N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCN1C(=O)C(=Nc2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCC3)c2ccccc21.
What is the InChIKey of N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AHTPCXVLKDUHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-3-16-30-21-10-6-4-8-19(21)24(27(30)32)29-26-23(20-9-5-7-11-22(20)33-26)25(31)28-18-14-12-17(2)13-15-18/h3-4,6,8,10,12-15H,1,5,7,9,11,16H2,2H3,(H,28,31).
What are the key properties of N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126390106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).