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

C19H26N4O2S — CID 44572398

IUPAC(2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(CC(=O)N1CCc2ccsc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C19H26N4O2S/c1-19(2,17(21)18(25)23-7-3-4-14(23)11-20)10-16(24)22-8-5-13-6-9-26-15(13)12-22/h6,9,14,17H,3-5,7-8,10,12,21H2,1-2H3/t14-,17+/m0/s1
InChIKeyJAJZIENLNRTEFR-WMLDXEAASA-N
MW374.51 g/mol
LogP1.89
Rot. Bonds4

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

(2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile (PubChem CID 44572398) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-3,3-dimethyl-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)-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile
PubChem CID44572398
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name(2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(CC(=O)N1CCc2ccsc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C19H26N4O2S/c1-19(2,17(21)18(25)23-7-3-4-14(23)11-20)10-16(24)22-8-5-13-6-9-26-15(13)12-22/h6,9,14,17H,3-5,7-8,10,12,21H2,1-2H3/t14-,17+/m0/s1
InChIKeyJAJZIENLNRTEFR-WMLDXEAASA-N
XLogP1.89
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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)-3,3-dimethyl-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)-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile (CID 44572398) is (2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-3,3-dimethyl-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)-3,3-dimethyl-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)-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile is CC(C)(CC(=O)N1CCc2ccsc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is JAJZIENLNRTEFR-WMLDXEAASA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-19(2,17(21)18(25)23-7-3-4-14(23)11-20)10-16(24)22-8-5-13-6-9-26-15(13)12-22/h6,9,14,17H,3-5,7-8,10,12,21H2,1-2H3/t14-,17+/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)-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 374.51 g/mol, XLogP of 1.89, 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)-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44572398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).