3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea

C17H21N3O2S — CID 126448393

IUPAC3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCN1C[C@@H](CN(C)C(=O)NCc2ccc3sccc3c2)CC1=O
InChIInChI=1S/C17H21N3O2S/c1-19-10-13(8-16(19)21)11-20(2)17(22)18-9-12-3-4-15-14(7-12)5-6-23-15/h3-7,13H,8-11H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyWZMKJGGHPDYTKD-ZDUSSCGKSA-N
MW331.44 g/mol
LogP2.52
Rot. Bonds4

About 3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea

3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea (PubChem CID 126448393) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea
PubChem CID126448393
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCN1C[C@@H](CN(C)C(=O)NCc2ccc3sccc3c2)CC1=O
InChIInChI=1S/C17H21N3O2S/c1-19-10-13(8-16(19)21)11-20(2)17(22)18-9-12-3-4-15-14(7-12)5-6-23-15/h3-7,13H,8-11H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyWZMKJGGHPDYTKD-ZDUSSCGKSA-N
XLogP2.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea?
The IUPAC name of 3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea (CID 126448393) is 3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea is CN1C[C@@H](CN(C)C(=O)NCc2ccc3sccc3c2)CC1=O.
What is the InChIKey of 3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea?
The InChIKey is WZMKJGGHPDYTKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-19-10-13(8-16(19)21)11-20(2)17(22)18-9-12-3-4-15-14(7-12)5-6-23-15/h3-7,13H,8-11H2,1-2H3,(H,18,22)/t13-/m0/s1.
What are the key properties of 3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea?
3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea has a molecular weight of 331.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-ylmethyl)-1-methyl-1-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 126448393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).