N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide

C31H25BrN2O3S2 — CID 90843728

IUPACN-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide
SMILESO=C(CSc1cccc2c1-c1cccc(NC(=O)CS)c1C2)NC1=CCC2(C=C1Br)CC(=O)c1ccccc12
InChIInChI=1S/C31H25BrN2O3S2/c32-23-14-31(15-26(35)20-6-1-2-8-22(20)31)12-11-25(23)34-29(37)17-39-27-10-3-5-18-13-21-19(30(18)27)7-4-9-24(21)33-28(36)16-38/h1-11,14,38H,12-13,15-17H2,(H,33,36)(H,34,37)
InChIKeyPQGXOBZEURITNN-UHFFFAOYSA-N
MW617.59 g/mol
LogP6.43
Rot. Bonds6

About N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide

N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide (PubChem CID 90843728) has the molecular formula C31H25BrN2O3S2 and a molecular weight of 617.59 g/mol. Its IUPAC name is N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide
PubChem CID90843728
Molecular FormulaC31H25BrN2O3S2
Molecular Weight617.59 g/mol
Exact Mass616.05
IUPAC NameN-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide
SMILESO=C(CSc1cccc2c1-c1cccc(NC(=O)CS)c1C2)NC1=CCC2(C=C1Br)CC(=O)c1ccccc12
InChIInChI=1S/C31H25BrN2O3S2/c32-23-14-31(15-26(35)20-6-1-2-8-22(20)31)12-11-25(23)34-29(37)17-39-27-10-3-5-18-13-21-19(30(18)27)7-4-9-24(21)33-28(36)16-38/h1-11,14,38H,12-13,15-17H2,(H,33,36)(H,34,37)
InChIKeyPQGXOBZEURITNN-UHFFFAOYSA-N
XLogP6.43
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.59
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide with MolForge

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Related Compounds

N-(9H-fluoren-4-yl)-2-sulfanylacetamide
CID 25258057
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(9H-fluoren-1-yl)acetamide
CID 69446995
3-bromo-N-(9H-fluoren-4-yl)propanamide
CID 90120399
2-(2-hydroxyphenyl)sulfanyl-N-(2-iodophenyl)acetamide
CID 62000302
N-(2-chlorophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498952
2-(2-chlorophenyl)sulfanyl-N-(2,3-dichlorophenyl)acetamide
CID 4001438
2-(2-aminophenyl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 1134166
N-[2-(difluoromethylsulfanyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 42000152
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 23100673
N-[2-[(2-phenylsulfanylacetyl)amino]phenyl]butanamide
CID 895128
2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-phenylphenyl)acetamide
CID 55304300
N-(2-methyl-1,3-dihydroisoindol-4-yl)butanamide
CID 110478696

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide?
The IUPAC name of N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide (CID 90843728) is N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide.
What is the SMILES notation for N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide?
The canonical SMILES for N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide is O=C(CSc1cccc2c1-c1cccc(NC(=O)CS)c1C2)NC1=CCC2(C=C1Br)CC(=O)c1ccccc12.
What is the InChIKey of N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide?
The InChIKey is PQGXOBZEURITNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN2O3S2/c32-23-14-31(15-26(35)20-6-1-2-8-22(20)31)12-11-25(23)34-29(37)17-39-27-10-3-5-18-13-21-19(30(18)27)7-4-9-24(21)33-28(36)16-38/h1-11,14,38H,12-13,15-17H2,(H,33,36)(H,34,37).
What are the key properties of N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide?
N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide has a molecular weight of 617.59 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(6'-bromo-3-oxospiro[2H-indene-1,4'-cyclohexa-1,5-diene]-1'-yl)amino]-2-oxoethyl]sulfanyl-9H-fluoren-1-yl]-2-sulfanylacetamide is sourced from PubChem (CID 90843728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).