3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

C27H28ClFN2O5S — CID 142124989

IUPAC3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCCN1C(=O)C1CCc2ccccc2Sc2ccc(Cl)cc21)C(=O)CF
InChIInChI=1S/C27H28ClFN2O5S/c28-17-9-11-24-19(13-17)18(10-8-16-5-1-2-7-23(16)37-24)27(36)31-12-4-3-6-21(31)26(35)30-20(14-25(33)34)22(32)15-29/h1-2,5,7,9,11,13,18,20-21H,3-4,6,8,10,12,14-15H2,(H,30,35)(H,33,34)
InChIKeyZVPFHESOXRQTIG-UHFFFAOYSA-N
MW547.05 g/mol
LogP4.40
Rot. Bonds7

About 3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 142124989) has the molecular formula C27H28ClFN2O5S and a molecular weight of 547.05 g/mol. Its IUPAC name is 3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID142124989
Molecular FormulaC27H28ClFN2O5S
Molecular Weight547.05 g/mol
Exact Mass546.14
IUPAC Name3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCCN1C(=O)C1CCc2ccccc2Sc2ccc(Cl)cc21)C(=O)CF
InChIInChI=1S/C27H28ClFN2O5S/c28-17-9-11-24-19(13-17)18(10-8-16-5-1-2-7-23(16)37-24)27(36)31-12-4-3-6-21(31)26(35)30-20(14-25(33)34)22(32)15-29/h1-2,5,7,9,11,13,18,20-21H,3-4,6,8,10,12,14-15H2,(H,30,35)(H,33,34)
InChIKeyZVPFHESOXRQTIG-UHFFFAOYSA-N
XLogP4.40
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.05
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid with MolForge

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Related Compounds

3-[[(2S)-1-(2-chlorophenothiazine-10-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 59769188
3-[[1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 23577020
(3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 90791601
5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid
CID 10201924
(2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide
CID 90703002
(3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid
CID 91038950
3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 59553505
2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid
CID 142098623
(2S)-1-[(1S)-2,3-dihydro-1H-indene-1-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 95299874
3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 142275015
(3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate
CID 10163418
bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine
CID 6447422

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (CID 142124989) is 3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is O=C(O)CC(NC(=O)C1CCCCN1C(=O)C1CCc2ccccc2Sc2ccc(Cl)cc21)C(=O)CF.
What is the InChIKey of 3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is ZVPFHESOXRQTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O5S/c28-17-9-11-24-19(13-17)18(10-8-16-5-1-2-7-23(16)37-24)27(36)31-12-4-3-6-21(31)26(35)30-20(14-25(33)34)22(32)15-29/h1-2,5,7,9,11,13,18,20-21H,3-4,6,8,10,12,14-15H2,(H,30,35)(H,33,34).
What are the key properties of 3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 547.05 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 142124989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).