(4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane

C13H19NS — CID 103983615

IUPAC(4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane
SMILESCCc1ccc(/C=C2/CCCNCC2)s1
InChIInChI=1S/C13H19NS/c1-2-12-5-6-13(15-12)10-11-4-3-8-14-9-7-11/h5-6,10,14H,2-4,7-9H2,1H3/b11-10-
InChIKeyPSCYMIYVOIPMKL-KHPPLWFESA-N
MW221.37 g/mol
LogP3.47
Rot. Bonds2

About (4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane

(4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane (PubChem CID 103983615) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is (4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane.

Molecular Properties

Compound Name(4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane
PubChem CID103983615
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name(4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane
SMILESCCc1ccc(/C=C2/CCCNCC2)s1
InChIInChI=1S/C13H19NS/c1-2-12-5-6-13(15-12)10-11-4-3-8-14-9-7-11/h5-6,10,14H,2-4,7-9H2,1H3/b11-10-
InChIKeyPSCYMIYVOIPMKL-KHPPLWFESA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 24704411
2-[(E)-2-(5-ethylthiophen-2-yl)ethenyl]pyrrolidine
CID 104703801
(4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane
CID 103983725
2,5-diethylthiophene
CID 521294
4-[(4-bromophenyl)methylidene]azepane
CID 71276688
ethane;5-ethylthiophene-2-carbaldehyde;methanamine
CID 143347263
N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine
CID 114137158
[4-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methanol
CID 66024976
1-[(S)-cyclohexyl-(5-ethylthiophen-2-yl)methyl]piperazine
CID 171281355
3-[(5-ethylthiophen-2-yl)methyl]-3-fluoroazetidine
CID 112563362
1-[(1R)-2-cyclopropyl-1-(5-ethylthiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171293988
methyl 4-[(Z)-azepan-4-ylidenemethyl]benzoate;hydrochloride
CID 126844847

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane?
The IUPAC name of (4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane (CID 103983615) is (4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane.
What is the SMILES notation for (4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane?
The canonical SMILES for (4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane is CCc1ccc(/C=C2/CCCNCC2)s1.
What is the InChIKey of (4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane?
The InChIKey is PSCYMIYVOIPMKL-KHPPLWFESA-N. The full InChI is InChI=1S/C13H19NS/c1-2-12-5-6-13(15-12)10-11-4-3-8-14-9-7-11/h5-6,10,14H,2-4,7-9H2,1H3/b11-10-.
What are the key properties of (4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane?
(4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane has a molecular weight of 221.37 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-ethylthiophen-2-yl)methylidene]azepane is sourced from PubChem (CID 103983615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).