(E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide

C28H35N5O3S — CID 130374774

About (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide

(E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide (PubChem CID 130374774) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide.

Molecular Properties

• Compound Name: (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide
• PubChem CID: 130374774
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide
• SMILES: COCCNS(=O)/C(C#N)=C(\C)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)n1C
• InChI: InChI=1S/C28H35N5O3S/c1-21(28(20-29)37(34)31-11-15-35-3)26-8-9-27(32(26)2)24-5-4-23-19-25(7-6-22(23)18-24)30-10-12-33-13-16-36-17-14-33/h4-9,18-19,30-31H,10-17H2,1-3H3/b28-21+
• InChIKey: GVCJBUXQGWKWRE-SGWCAAJKSA-N
• XLogP: 3.74
• TPSA: 91.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide?

The IUPAC name of (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide (CID 130374774) is (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide.

What is the SMILES notation for (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide?

The canonical SMILES for (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide is COCCNS(=O)/C(C#N)=C(\C)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)n1C.

What is the InChIKey of (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide?

The InChIKey is GVCJBUXQGWKWRE-SGWCAAJKSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-21(28(20-29)37(34)31-11-15-35-3)26-8-9-27(32(26)2)24-5-4-23-19-25(7-6-22(23)18-24)30-10-12-33-13-16-36-17-14-33/h4-9,18-19,30-31H,10-17H2,1-3H3/b28-21+.

What are the key properties of (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide?

(E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide has a molecular weight of 521.69 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-N-(2-methoxyethyl)-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-1-ene-1-sulfinamide is sourced from PubChem (CID 130374774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).