CID 162313198

C30H28F2N4O4S2 — CID 162313198

IUPAC—
SMILESN[SH+](=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1F.[OH-]
InChIInChI=1S/C30H26F2N4O3S2.H2O/c31-23-11-10-21(15-20(23)7-5-17-3-1-2-4-17)27-22(13-18-6-12-26(41(33)39)24(32)14-18)28(19-8-9-19)36(35-27)30-34-25(16-40-30)29(37)38;/h6,10-12,14-17,19H,1-4,8-9,13H2,(H2,33,39)(H,37,38);1H2
InChIKeyFHHRFUHGFCNHOC-UHFFFAOYSA-N
MW610.71 g/mol
LogP5.73
Rot. Bonds7

About CID 162313198

CID 162313198 (PubChem CID 162313198) has the molecular formula C30H28F2N4O4S2 and a molecular weight of 610.71 g/mol.

Molecular Properties

Compound NameCID 162313198
PubChem CID162313198
Molecular FormulaC30H28F2N4O4S2
Molecular Weight610.71 g/mol
Exact Mass610.15
IUPAC Name—
SMILESN[SH+](=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1F.[OH-]
InChIInChI=1S/C30H26F2N4O3S2.H2O/c31-23-11-10-21(15-20(23)7-5-17-3-1-2-4-17)27-22(13-18-6-12-26(41(33)39)24(32)14-18)28(19-8-9-19)36(35-27)30-34-25(16-40-30)29(37)38;/h6,10-12,14-17,19H,1-4,8-9,13H2,(H2,33,39)(H,37,38);1H2
InChIKeyFHHRFUHGFCNHOC-UHFFFAOYSA-N
XLogP5.73
TPSA141.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 162320433
CID 162320433
CID 140913261
CID 140913261
ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 139318927
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
CID 162307724
CID 162307724
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
2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 162644159
CID 162304859
CID 162304859
CID 140913229
CID 140913229
CID 145116580
CID 145116580
2-[5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461831
CID 162325690
CID 162325690

Frequently Asked Questions

What is the IUPAC name of CID 162313198?
The IUPAC name of CID 162313198 (CID 162313198) is not available.
What is the SMILES notation for CID 162313198?
The canonical SMILES for CID 162313198 is N[SH+](=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1F.[OH-].
What is the InChIKey of CID 162313198?
The InChIKey is FHHRFUHGFCNHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O3S2.H2O/c31-23-11-10-21(15-20(23)7-5-17-3-1-2-4-17)27-22(13-18-6-12-26(41(33)39)24(32)14-18)28(19-8-9-19)36(35-27)30-34-25(16-40-30)29(37)38;/h6,10-12,14-17,19H,1-4,8-9,13H2,(H2,33,39)(H,37,38);1H2.
What are the key properties of CID 162313198?
CID 162313198 has a molecular weight of 610.71 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162313198 is sourced from PubChem (CID 162313198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).