CID 145116580

C29H25F2N4O3S3+ — CID 145116580

IUPAC—
SMILESCc1ccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc([SH+](N)=O)c(F)c3)ccc2F)s1
InChIInChI=1S/C29H24F2N4O3S3/c1-15-2-8-25(40-15)19-13-18(6-7-21(19)30)27-20(10-17-5-9-26(41(32)38)22(31)11-17)24(12-16-3-4-16)35(34-27)29-33-23(14-39-29)28(36)37/h2,5-9,11,13-14,16H,3-4,10,12H2,1H3,(H2,32,38)(H,36,37)/p+1
InChIKeyVENZPSYKCCIMJS-UHFFFAOYSA-O
MW611.74 g/mol
LogP6.48
Rot. Bonds9

About CID 145116580

CID 145116580 (PubChem CID 145116580) has the molecular formula C29H25F2N4O3S3+ and a molecular weight of 611.74 g/mol.

Molecular Properties

Compound NameCID 145116580
PubChem CID145116580
Molecular FormulaC29H25F2N4O3S3+
Molecular Weight611.74 g/mol
Exact Mass611.11
IUPAC Name—
SMILESCc1ccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc([SH+](N)=O)c(F)c3)ccc2F)s1
InChIInChI=1S/C29H24F2N4O3S3/c1-15-2-8-25(40-15)19-13-18(6-7-21(19)30)27-20(10-17-5-9-26(41(32)38)22(31)11-17)24(12-16-3-4-16)35(34-27)29-33-23(14-39-29)28(36)37/h2,5-9,11,13-14,16H,3-4,10,12H2,1H3,(H2,32,38)(H,36,37)/p+1
InChIKeyVENZPSYKCCIMJS-UHFFFAOYSA-O
XLogP6.48
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 56.48
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'}

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Related Compounds

CID 162304859
CID 162304859
CID 140913229
CID 140913229
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 162320433
CID 162320433
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
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-(3-((3,5-dimethylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl) thiazole-4-carboxylic acid
CID 153429453
CID 162307724
CID 162307724
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-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156568282
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

Frequently Asked Questions

What is the IUPAC name of CID 145116580?
The IUPAC name of CID 145116580 (CID 145116580) is not available.
What is the SMILES notation for CID 145116580?
The canonical SMILES for CID 145116580 is Cc1ccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc([SH+](N)=O)c(F)c3)ccc2F)s1.
What is the InChIKey of CID 145116580?
The InChIKey is VENZPSYKCCIMJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24F2N4O3S3/c1-15-2-8-25(40-15)19-13-18(6-7-21(19)30)27-20(10-17-5-9-26(41(32)38)22(31)11-17)24(12-16-3-4-16)35(34-27)29-33-23(14-39-29)28(36)37/h2,5-9,11,13-14,16H,3-4,10,12H2,1H3,(H2,32,38)(H,36,37)/p+1.
What are the key properties of CID 145116580?
CID 145116580 has a molecular weight of 611.74 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145116580 is sourced from PubChem (CID 145116580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).