2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

C14H14ClNOS — CID 83207282

IUPAC2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(Cc3ccc(Cl)s3)cc21
InChIInChI=1S/C14H14ClNOS/c15-14-6-5-11(18-14)8-16-7-10-3-1-2-4-13(17)12(10)9-16/h5-7,9H,1-4,8H2
InChIKeyYJAUMSTYRKCUFK-UHFFFAOYSA-N
MW279.79 g/mol
LogP4.16
Rot. Bonds2

About 2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (PubChem CID 83207282) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
PubChem CID83207282
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(Cc3ccc(Cl)s3)cc21
InChIInChI=1S/C14H14ClNOS/c15-14-6-5-11(18-14)8-16-7-10-3-1-2-4-13(17)12(10)9-16/h5-7,9H,1-4,8H2
InChIKeyYJAUMSTYRKCUFK-UHFFFAOYSA-N
XLogP4.16
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (CID 83207282) is 2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is O=C1CCCCc2cn(Cc3ccc(Cl)s3)cc21.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The InChIKey is YJAUMSTYRKCUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c15-14-6-5-11(18-14)8-16-7-10-3-1-2-4-13(17)12(10)9-16/h5-7,9H,1-4,8H2.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one has a molecular weight of 279.79 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 83207282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).