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

C19H15N3O4S — CID 23915763

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

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,3-benzoxazole-5-carboxylate (PubChem CID 23915763) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,3-benzoxazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
• PubChem CID: 23915763
• Molecular Formula: C19H15N3O4S
• Molecular Weight: 381.41 g/mol
• Exact Mass: 381.08
• IUPAC Name: [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
• SMILES: N#Cc1c(NC(=O)COC(=O)c2ccc3ocnc3c2)sc2c1CCCC2
• InChI: InChI=1S/C19H15N3O4S/c20-8-13-12-3-1-2-4-16(12)27-18(13)22-17(23)9-25-19(24)11-5-6-15-14(7-11)21-10-26-15/h5-7,10H,1-4,9H2,(H,22,23)
• InChIKey: KXISYPOELIGQMR-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.41
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,3-benzoxazole-5-carboxylate (CID 23915763) is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,3-benzoxazole-5-carboxylate.

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

The canonical SMILES for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,3-benzoxazole-5-carboxylate is N#Cc1c(NC(=O)COC(=O)c2ccc3ocnc3c2)sc2c1CCCC2.

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

The InChIKey is KXISYPOELIGQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c20-8-13-12-3-1-2-4-16(12)27-18(13)22-17(23)9-25-19(24)11-5-6-15-14(7-11)21-10-26-15/h5-7,10H,1-4,9H2,(H,22,23).

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

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,3-benzoxazole-5-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 23915763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).