(2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile

C16H16FN3OS — CID 10269517

IUPAC(2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc2ccccc12
InChIInChI=1S/C16H16FN3OS/c17-11-6-12(7-18)20(8-11)16(21)14(19)5-10-9-22-15-4-2-1-3-13(10)15/h1-4,9,11-12,14H,5-6,8,19H2/t11-,12-,14-/m0/s1
InChIKeyZWHIWEVIFANTLT-OBJOEFQTSA-N
MW317.39 g/mol
LogP2.23
Rot. Bonds3

About (2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10269517) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10269517
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name(2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc2ccccc12
InChIInChI=1S/C16H16FN3OS/c17-11-6-12(7-18)20(8-11)16(21)14(19)5-10-9-22-15-4-2-1-3-13(10)15/h1-4,9,11-12,14H,5-6,8,19H2/t11-,12-,14-/m0/s1
InChIKeyZWHIWEVIFANTLT-OBJOEFQTSA-N
XLogP2.23
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-amino-N-((S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl)-3-(thiophen-2-yl)propanamide
CID 46883464
PD 117302
CID 122115
tert-butyl N-[(1S)-2-(1-benzothiophen-3-yl)-1-[(cyanomethyl)carbamoyl]ethyl]carbamate
CID 11703216
(S)-2-amino-N-((S)-1-cyano-2-phenylethyl)-3-(thiophen-2-yl)propanamide
CID 46883427
cis-(S)-2-amino-N-((1S,2S)-1-cyano-2-phenylcyclopropyl)-3-(thiophen-2-yl)propanamide
CID 46883470
2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
CID 18607196
Ac-Phe-Orn-Pro-hle-Bta-Phe-NH2
CID 44417118
2-Benzo[b]thiophen-2-yl-1-[(R)-4-(pyrrolidine-1-carbonyl)-thiazolidin-3-yl]-ethanone
CID 10247989
Cis-(S)-2-amino-N-((1R,2R)-1-cyano-2-phenylcyclopropyl)-3-(thiophen-2-yl)propanamide
CID 24822701
2-(1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448431
2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
CID 45260001
2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
CID 45260036

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10269517) is (2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc2ccccc12.
What is the InChIKey of (2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is ZWHIWEVIFANTLT-OBJOEFQTSA-N. The full InChI is InChI=1S/C16H16FN3OS/c17-11-6-12(7-18)20(8-11)16(21)14(19)5-10-9-22-15-4-2-1-3-13(10)15/h1-4,9,11-12,14H,5-6,8,19H2/t11-,12-,14-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10269517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).