(5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one

C17H16BrNOS — CID 135010446

IUPAC(5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one
SMILESC=C(c1cccs1)[C@@H]1CCC(=O)N1Cc1ccccc1Br
InChIInChI=1S/C17H16BrNOS/c1-12(16-7-4-10-21-16)15-8-9-17(20)19(15)11-13-5-2-3-6-14(13)18/h2-7,10,15H,1,8-9,11H2/t15-/m0/s1
InChIKeyHUDAVCRJQVANDS-HNNXBMFYSA-N
MW362.29 g/mol
LogP4.72
Rot. Bonds4

About (5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one

(5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one (PubChem CID 135010446) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is (5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one
PubChem CID135010446
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC Name(5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one
SMILESC=C(c1cccs1)[C@@H]1CCC(=O)N1Cc1ccccc1Br
InChIInChI=1S/C17H16BrNOS/c1-12(16-7-4-10-21-16)15-8-9-17(20)19(15)11-13-5-2-3-6-14(13)18/h2-7,10,15H,1,8-9,11H2/t15-/m0/s1
InChIKeyHUDAVCRJQVANDS-HNNXBMFYSA-N
XLogP4.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one (CID 135010446) is (5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one is C=C(c1cccs1)[C@@H]1CCC(=O)N1Cc1ccccc1Br.
What is the InChIKey of (5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one?
The InChIKey is HUDAVCRJQVANDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16BrNOS/c1-12(16-7-4-10-21-16)15-8-9-17(20)19(15)11-13-5-2-3-6-14(13)18/h2-7,10,15H,1,8-9,11H2/t15-/m0/s1.
What are the key properties of (5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one?
(5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one has a molecular weight of 362.29 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2-bromophenyl)methyl]-5-(1-thiophen-2-ylethenyl)pyrrolidin-2-one is sourced from PubChem (CID 135010446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).