[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C25H22N2O3S2 — CID 23999827

About [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 23999827) has the molecular formula C25H22N2O3S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 23999827
• Molecular Formula: C25H22N2O3S2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.11
• IUPAC Name: [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
• InChI: InChI=1S/C25H22N2O3S2/c1-15(30-24(29)22-13-19-8-4-5-9-21(19)32-22)23(28)27-25-26-20(14-31-25)18-11-10-16-6-2-3-7-17(16)12-18/h2-3,6-7,10-15H,4-5,8-9H2,1H3,(H,26,27,28)
• InChIKey: ODUCNVYSZYBNOX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 23999827) is [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1.

What is the InChIKey of [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is ODUCNVYSZYBNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S2/c1-15(30-24(29)22-13-19-8-4-5-9-21(19)32-22)23(28)27-25-26-20(14-31-25)18-11-10-16-6-2-3-7-17(16)12-18/h2-3,6-7,10-15H,4-5,8-9H2,1H3,(H,26,27,28).

What are the key properties of [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 462.60 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23999827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).