(2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile

C17H22N4O2S — CID 44572976

IUPAC(2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCc2ccsc2C1
InChIInChI=1S/C17H22N4O2S/c18-10-13-2-1-7-21(13)17(23)14(19)3-4-16(22)20-8-5-12-6-9-24-15(12)11-20/h6,9,13-14H,1-5,7-8,11,19H2/t13-,14-/m0/s1
InChIKeyFOPMZDZFMUZMNG-KBPBESRZSA-N
MW346.46 g/mol
LogP1.25
Rot. Bonds4

About (2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile (PubChem CID 44572976) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile
PubChem CID44572976
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCc2ccsc2C1
InChIInChI=1S/C17H22N4O2S/c18-10-13-2-1-7-21(13)17(23)14(19)3-4-16(22)20-8-5-12-6-9-24-15(12)11-20/h6,9,13-14H,1-5,7-8,11,19H2/t13-,14-/m0/s1
InChIKeyFOPMZDZFMUZMNG-KBPBESRZSA-N
XLogP1.25
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile (CID 44572976) is (2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCc2ccsc2C1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is FOPMZDZFMUZMNG-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22N4O2S/c18-10-13-2-1-7-21(13)17(23)14(19)3-4-16(22)20-8-5-12-6-9-24-15(12)11-20/h6,9,13-14H,1-5,7-8,11,19H2/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 346.46 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44572976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).