[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate

C26H28N4O5S — CID 66942687

About [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate

[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (PubChem CID 66942687) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
• PubChem CID: 66942687
• Molecular Formula: C26H28N4O5S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.18
• IUPAC Name: [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
• SMILES: COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCC(COC(=O)NCc2cc(C)on2)C3)c1
• InChI: InChI=1S/C26H28N4O5S/c1-16-10-19(30-35-16)14-28-26(32)34-15-18-6-8-21-22(13-27)25(36-23(21)12-18)29-24(31)9-7-17-4-3-5-20(11-17)33-2/h3-5,10-11,18H,6-9,12,14-15H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: NGHNQTFZBLUCFG-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 126.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (CID 66942687) is [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate.

What is the SMILES notation for [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?

The canonical SMILES for [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCC(COC(=O)NCc2cc(C)on2)C3)c1.

What is the InChIKey of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?

The InChIKey is NGHNQTFZBLUCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-16-10-19(30-35-16)14-28-26(32)34-15-18-6-8-21-22(13-27)25(36-23(21)12-18)29-24(31)9-7-17-4-3-5-20(11-17)33-2/h3-5,10-11,18H,6-9,12,14-15H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?

[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate has a molecular weight of 508.60 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is sourced from PubChem (CID 66942687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).