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

C23H28N2O4S — CID 4691700

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

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 4691700) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
• PubChem CID: 4691700
• Molecular Formula: C23H28N2O4S
• Molecular Weight: 428.55 g/mol
• Exact Mass: 428.18
• IUPAC Name: [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
• SMILES: CC1CCc2c(sc(NC(=O)COC(=O)C34CC5CC(CC(O)(C5)C3)C4)c2C#N)C1
• InChI: InChI=1S/C23H28N2O4S/c1-13-2-3-16-17(10-24)20(30-18(16)4-13)25-19(26)11-29-21(27)22-6-14-5-15(7-22)9-23(28,8-14)12-22/h13-15,28H,2-9,11-12H2,1H3,(H,25,26)
• InChIKey: GRJITFHWKHEKIQ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 99.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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] 3-hydroxyadamantane-1-carboxylate?

The IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 4691700) is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

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

The canonical SMILES for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is CC1CCc2c(sc(NC(=O)COC(=O)C34CC5CC(CC(O)(C5)C3)C4)c2C#N)C1.

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

The InChIKey is GRJITFHWKHEKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-13-2-3-16-17(10-24)20(30-18(16)4-13)25-19(26)11-29-21(27)22-6-14-5-15(7-22)9-23(28,8-14)12-22/h13-15,28H,2-9,11-12H2,1H3,(H,25,26).

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

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 4691700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).