3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one

C19H21ClFNOS — CID 11523466

IUPAC3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one
SMILESO=C1C(Cc2sc3cc(F)ccc3c2Cl)CCN1C1CCCCC1
InChIInChI=1S/C19H21ClFNOS/c20-18-15-7-6-13(21)11-16(15)24-17(18)10-12-8-9-22(19(12)23)14-4-2-1-3-5-14/h6-7,11-12,14H,1-5,8-10H2
InChIKeyKCPBRRIESHWIPY-UHFFFAOYSA-N
MW365.90 g/mol
LogP5.42
Rot. Bonds3

About 3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one

3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one (PubChem CID 11523466) has the molecular formula C19H21ClFNOS and a molecular weight of 365.90 g/mol. Its IUPAC name is 3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one
PubChem CID11523466
Molecular FormulaC19H21ClFNOS
Molecular Weight365.90 g/mol
Exact Mass365.10
IUPAC Name3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one
SMILESO=C1C(Cc2sc3cc(F)ccc3c2Cl)CCN1C1CCCCC1
InChIInChI=1S/C19H21ClFNOS/c20-18-15-7-6-13(21)11-16(15)24-17(18)10-12-8-9-22(19(12)23)14-4-2-1-3-5-14/h6-7,11-12,14H,1-5,8-10H2
InChIKeyKCPBRRIESHWIPY-UHFFFAOYSA-N
XLogP5.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.90
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one?
The IUPAC name of 3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one (CID 11523466) is 3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one.
What is the SMILES notation for 3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one?
The canonical SMILES for 3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one is O=C1C(Cc2sc3cc(F)ccc3c2Cl)CCN1C1CCCCC1.
What is the InChIKey of 3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one?
The InChIKey is KCPBRRIESHWIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNOS/c20-18-15-7-6-13(21)11-16(15)24-17(18)10-12-8-9-22(19(12)23)14-4-2-1-3-5-14/h6-7,11-12,14H,1-5,8-10H2.
What are the key properties of 3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one?
3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one has a molecular weight of 365.90 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one is sourced from PubChem (CID 11523466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).