CID 86748754

C25H26ClNNa2O4S2 — CID 86748754

IUPAC—
SMILESO=C(O)CCSC(SCCC(=O)O)c1cccc(CCCc2ccc3ccc(Cl)cc3n2)c1.[Na].[Na]
InChIInChI=1S/C25H26ClNO4S2.2Na/c26-20-9-7-18-8-10-21(27-22(18)16-20)6-2-4-17-3-1-5-19(15-17)25(32-13-11-23(28)29)33-14-12-24(30)31;;/h1,3,5,7-10,15-16,25H,2,4,6,11-14H2,(H,28,29)(H,30,31);;
InChIKeyBTEROGJDJZJDHW-UHFFFAOYSA-N
MW550.05 g/mol
LogP5.72
Rot. Bonds13

About CID 86748754

CID 86748754 (PubChem CID 86748754) has the molecular formula C25H26ClNNa2O4S2 and a molecular weight of 550.05 g/mol.

Molecular Properties

Compound NameCID 86748754
PubChem CID86748754
Molecular FormulaC25H26ClNNa2O4S2
Molecular Weight550.05 g/mol
Exact Mass549.08
IUPAC Name—
SMILESO=C(O)CCSC(SCCC(=O)O)c1cccc(CCCc2ccc3ccc(Cl)cc3n2)c1.[Na].[Na]
InChIInChI=1S/C25H26ClNO4S2.2Na/c26-20-9-7-18-8-10-21(27-22(18)16-20)6-2-4-17-3-1-5-19(15-17)25(32-13-11-23(28)29)33-14-12-24(30)31;;/h1,3,5,7-10,15-16,25H,2,4,6,11-14H2,(H,28,29)(H,30,31);;
InChIKeyBTEROGJDJZJDHW-UHFFFAOYSA-N
XLogP5.72
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.05
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid
CID 57131792
3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
CID 46782387
3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid
CID 71122151
1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]ethanone
CID 19767903
2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid
CID 19767766
3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[1-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
CID 174808128
3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate
CID 91934677
3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid
CID 139809557
3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
CID 134906157
4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid
CID 15289610
disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride
CID 173348331
3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide
CID 19767926

Frequently Asked Questions

What is the IUPAC name of CID 86748754?
The IUPAC name of CID 86748754 (CID 86748754) is not available.
What is the SMILES notation for CID 86748754?
The canonical SMILES for CID 86748754 is O=C(O)CCSC(SCCC(=O)O)c1cccc(CCCc2ccc3ccc(Cl)cc3n2)c1.[Na].[Na].
What is the InChIKey of CID 86748754?
The InChIKey is BTEROGJDJZJDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO4S2.2Na/c26-20-9-7-18-8-10-21(27-22(18)16-20)6-2-4-17-3-1-5-19(15-17)25(32-13-11-23(28)29)33-14-12-24(30)31;;/h1,3,5,7-10,15-16,25H,2,4,6,11-14H2,(H,28,29)(H,30,31);;.
What are the key properties of CID 86748754?
CID 86748754 has a molecular weight of 550.05 g/mol, XLogP of 5.72, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86748754 is sourced from PubChem (CID 86748754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).