2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H18N2O2S — CID 135671749

IUPAC2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2sc(N=Cc3ccccc3O)c(C(N)=O)c2C1
InChIInChI=1S/C17H18N2O2S/c1-10-6-7-14-12(8-10)15(16(18)21)17(22-14)19-9-11-4-2-3-5-13(11)20/h2-5,9-10,20H,6-8H2,1H3,(H2,18,21)
InChIKeySUOUYPOYLKTNRC-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.43
Rot. Bonds3

About 2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 135671749) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID135671749
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2sc(N=Cc3ccccc3O)c(C(N)=O)c2C1
InChIInChI=1S/C17H18N2O2S/c1-10-6-7-14-12(8-10)15(16(18)21)17(22-14)19-9-11-4-2-3-5-13(11)20/h2-5,9-10,20H,6-8H2,1H3,(H2,18,21)
InChIKeySUOUYPOYLKTNRC-UHFFFAOYSA-N
XLogP3.43
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23857563
5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23991357
2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135606701
(5R)-2-benzamido-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6991855
(5S)-2-[(2-chlorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7090879
ethyl (6S)-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135688425
ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2844046
ethyl (6R)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1015584
(5R)-2-[(4-bromobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6991863
methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135749282
ethyl 2-[(E)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135549513
(6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7280492

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 135671749) is 2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2sc(N=Cc3ccccc3O)c(C(N)=O)c2C1.
What is the InChIKey of 2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SUOUYPOYLKTNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-10-6-7-14-12(8-10)15(16(18)21)17(22-14)19-9-11-4-2-3-5-13(11)20/h2-5,9-10,20H,6-8H2,1H3,(H2,18,21).
What are the key properties of 2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 135671749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).