CID 162304859

C28H23F3N4O4S3 — CID 162304859

IUPAC—
SMILESN[SH+](=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(F)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.[OH-]
InChIInChI=1S/C28H21F3N4O3S3.H2O/c29-19-5-4-16(12-17(19)23-6-8-25(31)40-23)26-18(9-15-3-7-24(41(32)38)20(30)10-15)22(11-14-1-2-14)35(34-26)28-33-21(13-39-28)27(36)37;/h3-8,10,12-14H,1-2,9,11H2,(H2,32,38)(H,36,37);1H2
InChIKeyJRLAFMXLAUUIAK-UHFFFAOYSA-N
MW632.71 g/mol
LogP6.14
Rot. Bonds9

About CID 162304859

CID 162304859 (PubChem CID 162304859) has the molecular formula C28H23F3N4O4S3 and a molecular weight of 632.71 g/mol.

Molecular Properties

Compound NameCID 162304859
PubChem CID162304859
Molecular FormulaC28H23F3N4O4S3
Molecular Weight632.71 g/mol
Exact Mass632.08
IUPAC Name—
SMILESN[SH+](=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(F)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.[OH-]
InChIInChI=1S/C28H21F3N4O3S3.H2O/c29-19-5-4-16(12-17(19)23-6-8-25(31)40-23)26-18(9-15-3-7-24(41(32)38)20(30)10-15)22(11-14-1-2-14)35(34-26)28-33-21(13-39-28)27(36)37;/h3-8,10,12-14H,1-2,9,11H2,(H2,32,38)(H,36,37);1H2
InChIKeyJRLAFMXLAUUIAK-UHFFFAOYSA-N
XLogP6.14
TPSA141.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 145116580
CID 145116580
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(5-fluorothiophen-2-yl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156907414
CID 140913229
CID 140913229
CID 162320433
CID 162320433
2-(3-(3-((5-(tert-butyl)thiophen-2-yl)ethynyl)-4-fluorophenyl)-5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 147277124
CID 162307724
CID 162307724
2-(5-(cyclopropylmethyl)-3-(3-((3,5-dimethylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl) thiazole-4-carboxylic acid
CID 153429453
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156568466
2-(5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-3-(3-((5-isopropylthiophen-2-yl)ethynyl)phenyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 153135402
2-[5-(cyclopropylmethyl)-3-[3-(3,5-difluorophenyl)-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 139465368
2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 153429439
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461842

Frequently Asked Questions

What is the IUPAC name of CID 162304859?
The IUPAC name of CID 162304859 (CID 162304859) is not available.
What is the SMILES notation for CID 162304859?
The canonical SMILES for CID 162304859 is N[SH+](=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(F)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.[OH-].
What is the InChIKey of CID 162304859?
The InChIKey is JRLAFMXLAUUIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O3S3.H2O/c29-19-5-4-16(12-17(19)23-6-8-25(31)40-23)26-18(9-15-3-7-24(41(32)38)20(30)10-15)22(11-14-1-2-14)35(34-26)28-33-21(13-39-28)27(36)37;/h3-8,10,12-14H,1-2,9,11H2,(H2,32,38)(H,36,37);1H2.
What are the key properties of CID 162304859?
CID 162304859 has a molecular weight of 632.71 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162304859 is sourced from PubChem (CID 162304859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).