2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide

C23H17N3O5S — CID 51460670

IUPAC2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1
InChIInChI=1S/C23H17N3O5S/c24-18(27)12-30-14-9-7-13(8-10-14)20-19(21(28)17-6-3-11-32-17)23(31-26-20)15-4-1-2-5-16(15)25-22(23)29/h1-11,19H,12H2,(H2,24,27)(H,25,29)/t19-,23-/m1/s1
InChIKeyYELHAMZDHHNJDO-AUSIDOKSSA-N
MW447.47 g/mol
LogP2.69
Rot. Bonds6

About 2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide

2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide (PubChem CID 51460670) has the molecular formula C23H17N3O5S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide
PubChem CID51460670
Molecular FormulaC23H17N3O5S
Molecular Weight447.47 g/mol
Exact Mass447.09
IUPAC Name2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1
InChIInChI=1S/C23H17N3O5S/c24-18(27)12-30-14-9-7-13(8-10-14)20-19(21(28)17-6-3-11-32-17)23(31-26-20)15-4-1-2-5-16(15)25-22(23)29/h1-11,19H,12H2,(H2,24,27)(H,25,29)/t19-,23-/m1/s1
InChIKeyYELHAMZDHHNJDO-AUSIDOKSSA-N
XLogP2.69
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide (CID 51460670) is 2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide is NC(=O)COc1ccc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1.
What is the InChIKey of 2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide?
The InChIKey is YELHAMZDHHNJDO-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H17N3O5S/c24-18(27)12-30-14-9-7-13(8-10-14)20-19(21(28)17-6-3-11-32-17)23(31-26-20)15-4-1-2-5-16(15)25-22(23)29/h1-11,19H,12H2,(H2,24,27)(H,25,29)/t19-,23-/m1/s1.
What are the key properties of 2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide?
2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide has a molecular weight of 447.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide is sourced from PubChem (CID 51460670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).