ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C25H21Cl2N3O6S — CID 17321942

About ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 17321942) has the molecular formula C25H21Cl2N3O6S and a molecular weight of 562.43 g/mol. Its IUPAC name is ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• PubChem CID: 17321942
• Molecular Formula: C25H21Cl2N3O6S
• Molecular Weight: 562.43 g/mol
• Exact Mass: 561.05
• IUPAC Name: ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)sc(C(=O)Nc2ccccc2Cl)c1C
• InChI: InChI=1S/C25H21Cl2N3O6S/c1-3-35-24(33)20-13(2)21(22(32)28-16-7-5-4-6-15(16)27)37-23(20)29-19(31)10-11-30-17-9-8-14(26)12-18(17)36-25(30)34/h4-9,12H,3,10-11H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: UGRBYDJIXXZTST-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 119.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.43
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 17321942) is ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)sc(C(=O)Nc2ccccc2Cl)c1C.

What is the InChIKey of ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?

The InChIKey is UGRBYDJIXXZTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O6S/c1-3-35-24(33)20-13(2)21(22(32)28-16-7-5-4-6-15(16)27)37-23(20)29-19(31)10-11-30-17-9-8-14(26)12-18(17)36-25(30)34/h4-9,12H,3,10-11H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?

ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 562.43 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17321942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).