4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine

C17H17N3S — CID 124954065

IUPAC4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine
SMILESc1ccc2sc(CN3CCC[C@H]3c3ccncn3)cc2c1
InChIInChI=1S/C17H17N3S/c1-2-6-17-13(4-1)10-14(21-17)11-20-9-3-5-16(20)15-7-8-18-12-19-15/h1-2,4,6-8,10,12,16H,3,5,9,11H2/t16-/m0/s1
InChIKeyDZVKRRSBDWMKOX-INIZCTEOSA-N
MW295.41 g/mol
LogP4.03
Rot. Bonds3

About 4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine

4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine (PubChem CID 124954065) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine.

Molecular Properties

Compound Name4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine
PubChem CID124954065
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine
SMILESc1ccc2sc(CN3CCC[C@H]3c3ccncn3)cc2c1
InChIInChI=1S/C17H17N3S/c1-2-6-17-13(4-1)10-14(21-17)11-20-9-3-5-16(20)15-7-8-18-12-19-15/h1-2,4,6-8,10,12,16H,3,5,9,11H2/t16-/m0/s1
InChIKeyDZVKRRSBDWMKOX-INIZCTEOSA-N
XLogP4.03
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine
CID 124954066
2-[(2R)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrazine
CID 124961471
4-(1-benzylpyrrolidin-2-yl)pyrimidine
CID 175656203
6-[[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]quinoline
CID 124986639
2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 124975597
4-[1-(furan-2-ylmethyl)piperidin-2-yl]pyrimidine
CID 127244796
5-[(2R)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide
CID 129342039
4-[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrimidine
CID 110254306
4-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrimidine
CID 95817567
2-methyl-5-[[(2R)-2-pyrimidin-4-ylpiperidin-1-yl]methyl]pyrimidine
CID 125026753
4-[1-[(3-chlorophenyl)methyl]piperidin-2-yl]pyrimidine
CID 110270807
4-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine
CID 125000486

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine?
The IUPAC name of 4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine (CID 124954065) is 4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine.
What is the SMILES notation for 4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine?
The canonical SMILES for 4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine is c1ccc2sc(CN3CCC[C@H]3c3ccncn3)cc2c1.
What is the InChIKey of 4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine?
The InChIKey is DZVKRRSBDWMKOX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17N3S/c1-2-6-17-13(4-1)10-14(21-17)11-20-9-3-5-16(20)15-7-8-18-12-19-15/h1-2,4,6-8,10,12,16H,3,5,9,11H2/t16-/m0/s1.
What are the key properties of 4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine?
4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine has a molecular weight of 295.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine is sourced from PubChem (CID 124954065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).