CID 140913229

C27H25F2N4O3S2+ — CID 140913229

IUPAC—
SMILESC=C(C)c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc([SH+](N)=O)c(F)c2)ccc1F
InChIInChI=1S/C27H24F2N4O3S2/c1-14(2)18-12-17(6-7-20(18)28)25-19(9-16-5-8-24(38(30)36)21(29)10-16)23(11-15-3-4-15)33(32-25)27-31-22(13-37-27)26(34)35/h5-8,10,12-13,15H,1,3-4,9,11H2,2H3,(H2,30,36)(H,34,35)/p+1
InChIKeySDTPNDKWODALAF-UHFFFAOYSA-O
MW555.65 g/mol
LogP5.48
Rot. Bonds9

About CID 140913229

CID 140913229 (PubChem CID 140913229) has the molecular formula C27H25F2N4O3S2+ and a molecular weight of 555.65 g/mol.

Molecular Properties

Compound NameCID 140913229
PubChem CID140913229
Molecular FormulaC27H25F2N4O3S2+
Molecular Weight555.65 g/mol
Exact Mass555.13
IUPAC Name—
SMILESC=C(C)c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc([SH+](N)=O)c(F)c2)ccc1F
InChIInChI=1S/C27H24F2N4O3S2/c1-14(2)18-12-17(6-7-20(18)28)25-19(9-16-5-8-24(38(30)36)21(29)10-16)23(11-15-3-4-15)33(32-25)27-31-22(13-37-27)26(34)35/h5-8,10,12-13,15H,1,3-4,9,11H2,2H3,(H2,30,36)(H,34,35)/p+1
InChIKeySDTPNDKWODALAF-UHFFFAOYSA-O
XLogP5.48
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of CID 140913229?
The IUPAC name of CID 140913229 (CID 140913229) is not available.
What is the SMILES notation for CID 140913229?
The canonical SMILES for CID 140913229 is C=C(C)c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc([SH+](N)=O)c(F)c2)ccc1F.
What is the InChIKey of CID 140913229?
The InChIKey is SDTPNDKWODALAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24F2N4O3S2/c1-14(2)18-12-17(6-7-20(18)28)25-19(9-16-5-8-24(38(30)36)21(29)10-16)23(11-15-3-4-15)33(32-25)27-31-22(13-37-27)26(34)35/h5-8,10,12-13,15H,1,3-4,9,11H2,2H3,(H2,30,36)(H,34,35)/p+1.
What are the key properties of CID 140913229?
CID 140913229 has a molecular weight of 555.65 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140913229 is sourced from PubChem (CID 140913229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).