(4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C19H19N3O3S — CID 1395929

IUPAC(4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1C[C@@H]1CCCO1)[C@@H](c1cccs1)C(C#N)=C(N)O2
InChIInChI=1S/C19H19N3O3S/c1-11-8-14-17(19(23)22(11)10-12-4-2-6-24-12)16(15-5-3-7-26-15)13(9-20)18(21)25-14/h3,5,7-8,12,16H,2,4,6,10,21H2,1H3/t12-,16+/m0/s1
InChIKeyHEIMWOLXZMZGBF-BLLLJJGKSA-N
MW369.45 g/mol
LogP2.62
Rot. Bonds3

About (4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile

(4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 1395929) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID1395929
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1C[C@@H]1CCCO1)[C@@H](c1cccs1)C(C#N)=C(N)O2
InChIInChI=1S/C19H19N3O3S/c1-11-8-14-17(19(23)22(11)10-12-4-2-6-24-12)16(15-5-3-7-26-15)13(9-20)18(21)25-14/h3,5,7-8,12,16H,2,4,6,10,21H2,1H3/t12-,16+/m0/s1
InChIKeyHEIMWOLXZMZGBF-BLLLJJGKSA-N
XLogP2.62
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of (4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 1395929) is (4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1C[C@@H]1CCCO1)[C@@H](c1cccs1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is HEIMWOLXZMZGBF-BLLLJJGKSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11-8-14-17(19(23)22(11)10-12-4-2-6-24-12)16(15-5-3-7-26-15)13(9-20)18(21)25-14/h3,5,7-8,12,16H,2,4,6,10,21H2,1H3/t12-,16+/m0/s1.
What are the key properties of (4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
(4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 369.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 1395929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).