1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid

C30H44N4O6S — CID 154671349

About 1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid

1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid (PubChem CID 154671349) has the molecular formula C30H44N4O6S and a molecular weight of 588.77 g/mol. Its IUPAC name is 1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid
• PubChem CID: 154671349
• Molecular Formula: C30H44N4O6S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.30
• IUPAC Name: 1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid
• SMILES: CC.CC1CCN(C)CC1.COc1cc(-c2cn(C)c(=O)c3cc(NC=O)sc23)cc(OC)c1CN(C)CC(=O)O
• InChI: InChI=1S/C21H23N3O6S.C7H15N.C2H6/c1-23(10-19(26)27)8-15-16(29-3)5-12(6-17(15)30-4)14-9-24(2)21(28)13-7-18(22-11-25)31-20(13)14;1-7-3-5-8(2)6-4-7;1-2/h5-7,9,11H,8,10H2,1-4H3,(H,22,25)(H,26,27);7H,3-6H2,1-2H3;1-2H3
• InChIKey: OFVODYYZVQFNLO-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid?

The IUPAC name of 1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid (CID 154671349) is 1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid.

What is the SMILES notation for 1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid?

The canonical SMILES for 1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid is CC.CC1CCN(C)CC1.COc1cc(-c2cn(C)c(=O)c3cc(NC=O)sc23)cc(OC)c1CN(C)CC(=O)O.

What is the InChIKey of 1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid?

The InChIKey is OFVODYYZVQFNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S.C7H15N.C2H6/c1-23(10-19(26)27)8-15-16(29-3)5-12(6-17(15)30-4)14-9-24(2)21(28)13-7-18(22-11-25)31-20(13)14;1-7-3-5-8(2)6-4-7;1-2/h5-7,9,11H,8,10H2,1-4H3,(H,22,25)(H,26,27);7H,3-6H2,1-2H3;1-2H3.

What are the key properties of 1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid?

1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid has a molecular weight of 588.77 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethylpiperidine;ethane;2-[[4-(2-formamido-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 154671349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).