5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid

C14H19NO3S2 — CID 119184955

IUPAC5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid
SMILESCCSC1CCCCN(C(=O)c2ccc(C(=O)O)s2)C1
InChIInChI=1S/C14H19NO3S2/c1-2-19-10-5-3-4-8-15(9-10)13(16)11-6-7-12(20-11)14(17)18/h6-7,10H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyFJEVMYFAVVMCIN-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.19
Rot. Bonds4

About 5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid

5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid (PubChem CID 119184955) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid
PubChem CID119184955
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid
SMILESCCSC1CCCCN(C(=O)c2ccc(C(=O)O)s2)C1
InChIInChI=1S/C14H19NO3S2/c1-2-19-10-5-3-4-8-15(9-10)13(16)11-6-7-12(20-11)14(17)18/h6-7,10H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyFJEVMYFAVVMCIN-UHFFFAOYSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
CID 166203105
1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 95622903
(3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride
CID 119783621
5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 63175273
(3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone
CID 126839952
5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119183250
5-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)thiophene-2-carboxylic acid
CID 79169988
(3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone
CID 126836009
5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119183261
1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one
CID 136538507
5-(4-ethyl-3-methylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
CID 63614567
3-[4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phenyl]-1,3-oxazolidin-2-one
CID 95622851

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid (CID 119184955) is 5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid is CCSC1CCCCN(C(=O)c2ccc(C(=O)O)s2)C1.
What is the InChIKey of 5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid?
The InChIKey is FJEVMYFAVVMCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-2-19-10-5-3-4-8-15(9-10)13(16)11-6-7-12(20-11)14(17)18/h6-7,10H,2-5,8-9H2,1H3,(H,17,18).
What are the key properties of 5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid?
5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid has a molecular weight of 313.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 119184955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).