[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

C20H21N3O4S2 — CID 4240611

About [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (PubChem CID 4240611) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

• Compound Name: [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
• PubChem CID: 4240611
• Molecular Formula: C20H21N3O4S2
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.10
• IUPAC Name: [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
• SMILES: Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)s1
• InChI: InChI=1S/C20H21N3O4S2/c1-11-3-5-13-14(8-21)20(29-16(13)7-11)23-17(24)10-27-18(25)9-22-19(26)15-6-4-12(2)28-15/h4,6,11H,3,5,7,9-10H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: HRGRJLAPKGOQQD-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 108.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?

The IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (CID 4240611) is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

What is the SMILES notation for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?

The canonical SMILES for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)s1.

What is the InChIKey of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?

The InChIKey is HRGRJLAPKGOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-11-3-5-13-14(8-21)20(29-16(13)7-11)23-17(24)10-27-18(25)9-22-19(26)15-6-4-12(2)28-15/h4,6,11H,3,5,7,9-10H2,1-2H3,(H,22,26)(H,23,24).

What are the key properties of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate has a molecular weight of 431.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 4240611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).