[5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid

C19H17BrN2O5S — CID 68663734

IUPAC[5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid
SMILESO=C(O)Nc1sc(Br)cc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2
InChIInChI=1S/C19H17BrN2O5S/c20-15-9-12(16(28-15)21-18(25)26)17(24)22-7-5-19(6-8-22)10-13(23)11-3-1-2-4-14(11)27-19/h1-4,9,21H,5-8,10H2,(H,25,26)
InChIKeyGAFCKBYSQSRULM-UHFFFAOYSA-N
MW465.33 g/mol
LogP4.24
Rot. Bonds2

About [5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid

[5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid (PubChem CID 68663734) has the molecular formula C19H17BrN2O5S and a molecular weight of 465.33 g/mol. Its IUPAC name is [5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid
PubChem CID68663734
Molecular FormulaC19H17BrN2O5S
Molecular Weight465.33 g/mol
Exact Mass464.00
IUPAC Name[5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid
SMILESO=C(O)Nc1sc(Br)cc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2
InChIInChI=1S/C19H17BrN2O5S/c20-15-9-12(16(28-15)21-18(25)26)17(24)22-7-5-19(6-8-22)10-13(23)11-3-1-2-4-14(11)27-19/h1-4,9,21H,5-8,10H2,(H,25,26)
InChIKeyGAFCKBYSQSRULM-UHFFFAOYSA-N
XLogP4.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid with MolForge

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Related Compounds

2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
CID 7260656
1'-(2-chlorobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260534
1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757554
1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770141
1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734313
1'-(2-bromobenzoyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758307
1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 41154125
1'-(3-phenoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734202
1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694189
6-bromo-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 100760356
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
1'-(morpholine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 126468398

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid?
The IUPAC name of [5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid (CID 68663734) is [5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid.
What is the SMILES notation for [5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid?
The canonical SMILES for [5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid is O=C(O)Nc1sc(Br)cc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2.
What is the InChIKey of [5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid?
The InChIKey is GAFCKBYSQSRULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O5S/c20-15-9-12(16(28-15)21-18(25)26)17(24)22-7-5-19(6-8-22)10-13(23)11-3-1-2-4-14(11)27-19/h1-4,9,21H,5-8,10H2,(H,25,26).
What are the key properties of [5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid?
[5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid has a molecular weight of 465.33 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid is sourced from PubChem (CID 68663734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).