N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide

C22H24N2O3S2 — CID 19229314

About N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide

N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide (PubChem CID 19229314) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide
• PubChem CID: 19229314
• Molecular Formula: C22H24N2O3S2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.12
• IUPAC Name: N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide
• SMILES: COc1ccc(CCC(=O)Nc2sc(=S)c3c(c2C#N)CCC(C)C3)cc1OC
• InChI: InChI=1S/C22H24N2O3S2/c1-13-4-7-15-16(10-13)22(28)29-21(17(15)12-23)24-20(25)9-6-14-5-8-18(26-2)19(11-14)27-3/h5,8,11,13H,4,6-7,9-10H2,1-3H3,(H,24,25)
• InChIKey: IKSRPWYOGNMXLO-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ester_A(5)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide?

The IUPAC name of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide (CID 19229314) is N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide.

What is the SMILES notation for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide?

The canonical SMILES for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide is COc1ccc(CCC(=O)Nc2sc(=S)c3c(c2C#N)CCC(C)C3)cc1OC.

What is the InChIKey of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide?

The InChIKey is IKSRPWYOGNMXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-13-4-7-15-16(10-13)22(28)29-21(17(15)12-23)24-20(25)9-6-14-5-8-18(26-2)19(11-14)27-3/h5,8,11,13H,4,6-7,9-10H2,1-3H3,(H,24,25).

What are the key properties of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide?

N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 428.58 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 19229314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).