CID 89050716

C20H21N4O4S- — CID 89050716

IUPAC—
SMILESCCNCCNC(=O)C/[S-](=O)=N/C(=O)c1cncc(C#Cc2cccc(O)c2)c1
InChIInChI=1S/C20H21N4O4S/c1-2-21-8-9-23-19(26)14-29(28)24-20(27)17-10-16(12-22-13-17)7-6-15-4-3-5-18(25)11-15/h3-5,10-13,21,25H,2,8-9,14H2,1H3,(H,23,26)/q-1
InChIKeySSFDDVJEPZZRRW-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.20
Rot. Bonds7

About CID 89050716

CID 89050716 (PubChem CID 89050716) has the molecular formula C20H21N4O4S- and a molecular weight of 413.48 g/mol.

Molecular Properties

Compound NameCID 89050716
PubChem CID89050716
Molecular FormulaC20H21N4O4S-
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name—
SMILESCCNCCNC(=O)C/[S-](=O)=N/C(=O)c1cncc(C#Cc2cccc(O)c2)c1
InChIInChI=1S/C20H21N4O4S/c1-2-21-8-9-23-19(26)14-29(28)24-20(27)17-10-16(12-22-13-17)7-6-15-4-3-5-18(25)11-15/h3-5,10-13,21,25H,2,8-9,14H2,1H3,(H,23,26)/q-1
InChIKeySSFDDVJEPZZRRW-UHFFFAOYSA-N
XLogP1.20
TPSA120.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-(4-hydroxy-2,6-dimethylphenyl)ethenyl]-N-methylpyridine-3-carboxamide
CID 44418538
N-(2-{(2E)-2-[1-(3-hydroxyphenyl)ethylidene]hydrazino}-2-oxoethyl)nicotinamide
CID 46496050
4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271091
5-fluoro-N-[4-(4-hydroxyphenyl)butan-2-yl]pyridine-3-carboxamide
CID 75496580
N-[2-(dimethylamino)ethyl]-5-fluoro-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide
CID 75496581
5-fluoro-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]pyridine-3-carboxamide
CID 97790946
5-fluoro-N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]pyridine-3-carboxamide
CID 97790947
5-fluoro-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide
CID 113256501
N-[2-[2-[1-(3-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoethyl]pyridine-3-carboxamide
CID 24761659
(S)-5-[(3-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952780
(S)-5-[(4-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953137
(S)-5-[(2-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953138

Frequently Asked Questions

What is the IUPAC name of CID 89050716?
The IUPAC name of CID 89050716 (CID 89050716) is not available.
What is the SMILES notation for CID 89050716?
The canonical SMILES for CID 89050716 is CCNCCNC(=O)C/[S-](=O)=N/C(=O)c1cncc(C#Cc2cccc(O)c2)c1.
What is the InChIKey of CID 89050716?
The InChIKey is SSFDDVJEPZZRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N4O4S/c1-2-21-8-9-23-19(26)14-29(28)24-20(27)17-10-16(12-22-13-17)7-6-15-4-3-5-18(25)11-15/h3-5,10-13,21,25H,2,8-9,14H2,1H3,(H,23,26)/q-1.
What are the key properties of CID 89050716?
CID 89050716 has a molecular weight of 413.48 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89050716 is sourced from PubChem (CID 89050716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).