methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate

C19H23N3O4S — CID 7343682

About methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate

methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate (PubChem CID 7343682) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate
• PubChem CID: 7343682
• Molecular Formula: C19H23N3O4S
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.14
• IUPAC Name: methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate
• SMILES: COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(CN2CCOCC2)c(C)s1
• InChI: InChI=1S/C19H23N3O4S/c1-11-16(19(23)24-3)17(14(9-20)18(21)26-11)15-8-13(12(2)27-15)10-22-4-6-25-7-5-22/h8,17H,4-7,10,21H2,1-3H3/t17-/m1/s1
• InChIKey: XFZHPBIASHTCDM-QGZVFWFLSA-N
• XLogP: 2.14
• TPSA: 97.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_F(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate?

The IUPAC name of methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate (CID 7343682) is methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate.

What is the SMILES notation for methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate?

The canonical SMILES for methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(CN2CCOCC2)c(C)s1.

What is the InChIKey of methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate?

The InChIKey is XFZHPBIASHTCDM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-11-16(19(23)24-3)17(14(9-20)18(21)26-11)15-8-13(12(2)27-15)10-22-4-6-25-7-5-22/h8,17H,4-7,10,21H2,1-3H3/t17-/m1/s1.

What are the key properties of methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate?

methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-6-amino-5-cyano-2-methyl-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 7343682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).