(Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide

C19H27NOS — CID 143029400

IUPAC(Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide
SMILESC/C=C\CC(C/C=C\C)CC(=O)Nc1cc2c(s1)CCCC2
InChIInChI=1S/C19H27NOS/c1-3-5-9-15(10-6-4-2)13-18(21)20-19-14-16-11-7-8-12-17(16)22-19/h3-6,14-15H,7-13H2,1-2H3,(H,20,21)/b5-3-,6-4-
InChIKeyRPQDEZXNNNWQAS-GLIMQPGKSA-N
MW317.50 g/mol
LogP5.50
Rot. Bonds7

About (Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide

(Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide (PubChem CID 143029400) has the molecular formula C19H27NOS and a molecular weight of 317.50 g/mol. Its IUPAC name is (Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide.

Molecular Properties

Compound Name(Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide
PubChem CID143029400
Molecular FormulaC19H27NOS
Molecular Weight317.50 g/mol
Exact Mass317.18
IUPAC Name(Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide
SMILESC/C=C\CC(C/C=C\C)CC(=O)Nc1cc2c(s1)CCCC2
InChIInChI=1S/C19H27NOS/c1-3-5-9-15(10-6-4-2)13-18(21)20-19-14-16-11-7-8-12-17(16)22-19/h3-6,14-15H,7-13H2,1-2H3,(H,20,21)/b5-3-,6-4-
InChIKeyRPQDEZXNNNWQAS-GLIMQPGKSA-N
XLogP5.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 141226976
3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115795153
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 91027363
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764
ethane;formamide;pentane;N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)formamide
CID 143287188
N-(1-amino-2,3-dimethylbutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 81487088
N-[3-(methylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 47356144
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate
CID 22492045
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
N-(2-ethylbutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 113232032

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide?
The IUPAC name of (Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide (CID 143029400) is (Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide.
What is the SMILES notation for (Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide?
The canonical SMILES for (Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide is C/C=C\CC(C/C=C\C)CC(=O)Nc1cc2c(s1)CCCC2.
What is the InChIKey of (Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide?
The InChIKey is RPQDEZXNNNWQAS-GLIMQPGKSA-N. The full InChI is InChI=1S/C19H27NOS/c1-3-5-9-15(10-6-4-2)13-18(21)20-19-14-16-11-7-8-12-17(16)22-19/h3-6,14-15H,7-13H2,1-2H3,(H,20,21)/b5-3-,6-4-.
What are the key properties of (Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide?
(Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide has a molecular weight of 317.50 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(Z)-but-2-enyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hept-5-enamide is sourced from PubChem (CID 143029400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).