1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C15H22N2O2S — CID 95622903

IUPAC1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCCS[C@@H]1CCCCN(C(=O)c2cc(C(C)=O)c[nH]2)C1
InChIInChI=1S/C15H22N2O2S/c1-3-20-13-6-4-5-7-17(10-13)15(19)14-8-12(9-16-14)11(2)18/h8-9,13,16H,3-7,10H2,1-2H3/t13-/m1/s1
InChIKeyDPLLTRXVJAWSQP-CYBMUJFWSA-N
MW294.42 g/mol
LogP2.97
Rot. Bonds4

About 1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 95622903) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
PubChem CID95622903
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCCS[C@@H]1CCCCN(C(=O)c2cc(C(C)=O)c[nH]2)C1
InChIInChI=1S/C15H22N2O2S/c1-3-20-13-6-4-5-7-17(10-13)15(19)14-8-12(9-16-14)11(2)18/h8-9,13,16H,3-7,10H2,1-2H3/t13-/m1/s1
InChIKeyDPLLTRXVJAWSQP-CYBMUJFWSA-N
XLogP2.97
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 95622903) is 1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CCS[C@@H]1CCCCN(C(=O)c2cc(C(C)=O)c[nH]2)C1.
What is the InChIKey of 1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is DPLLTRXVJAWSQP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-20-13-6-4-5-7-17(10-13)15(19)14-8-12(9-16-14)11(2)18/h8-9,13,16H,3-7,10H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 294.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 95622903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).