2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H20N2O2S — CID 135495847

IUPAC2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCc1cccc(O)c1/C=N/c1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C19H20N2O2S/c1-2-6-12-7-5-9-15(22)14(12)11-21-19-17(18(20)23)13-8-3-4-10-16(13)24-19/h2,5,7,9,11,22H,1,3-4,6,8,10H2,(H2,20,23)/b21-11+
InChIKeyHTLBCDIOKTXZBD-SRZZPIQSSA-N
MW340.45 g/mol
LogP3.91
Rot. Bonds5

About 2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 135495847) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID135495847
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCc1cccc(O)c1/C=N/c1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C19H20N2O2S/c1-2-6-12-7-5-9-15(22)14(12)11-21-19-17(18(20)23)13-8-3-4-10-16(13)24-19/h2,5,7,9,11,22H,1,3-4,6,8,10H2,(H2,20,23)/b21-11+
InChIKeyHTLBCDIOKTXZBD-SRZZPIQSSA-N
XLogP3.91
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
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

N-cyclohexyl-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137036103
N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137120612
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171979949
2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 50883739
N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137047303
ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135671749
ethyl 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726587
ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135832386
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 135495847) is 2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCc1cccc(O)c1/C=N/c1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HTLBCDIOKTXZBD-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-2-6-12-7-5-9-15(22)14(12)11-21-19-17(18(20)23)13-8-3-4-10-16(13)24-19/h2,5,7,9,11,22H,1,3-4,6,8,10H2,(H2,20,23)/b21-11+.
What are the key properties of 2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 135495847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).