1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone

C17H21NOS — CID 59744671

IUPAC1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone
SMILESCC(C)CC1(C(=O)c2cc3ccccc3s2)CCNC1
InChIInChI=1S/C17H21NOS/c1-12(2)10-17(7-8-18-11-17)16(19)15-9-13-5-3-4-6-14(13)20-15/h3-6,9,12,18H,7-8,10-11H2,1-2H3
InChIKeyATJBMMVOPZWHLD-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.11
Rot. Bonds4

About 1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone

1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone (PubChem CID 59744671) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone
PubChem CID59744671
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone
SMILESCC(C)CC1(C(=O)c2cc3ccccc3s2)CCNC1
InChIInChI=1S/C17H21NOS/c1-12(2)10-17(7-8-18-11-17)16(19)15-9-13-5-3-4-6-14(13)20-15/h3-6,9,12,18H,7-8,10-11H2,1-2H3
InChIKeyATJBMMVOPZWHLD-UHFFFAOYSA-N
XLogP4.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone (CID 59744671) is 1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone is CC(C)CC1(C(=O)c2cc3ccccc3s2)CCNC1.
What is the InChIKey of 1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone?
The InChIKey is ATJBMMVOPZWHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-12(2)10-17(7-8-18-11-17)16(19)15-9-13-5-3-4-6-14(13)20-15/h3-6,9,12,18H,7-8,10-11H2,1-2H3.
What are the key properties of 1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone?
1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone has a molecular weight of 287.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[3-(2-methylpropyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 59744671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).