CID 87619272

C31H31AsF2N5O5S2 — CID 87619272

IUPAC—
SMILESCc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)[As]c2cc(C(N)=O)c(F)cc2F)c2ccsc2)CC1
InChIInChI=1S/C31H31AsF2N5O5S2/c1-19-20(3-8-29(36-19)44-24-6-4-21(5-7-24)37-46(2,42)43)17-38-12-9-22(10-13-38)39(23-11-14-45-18-23)31(41)32-26-15-25(30(35)40)27(33)16-28(26)34/h3-8,11,14-16,18,22,37H,9-10,12-13,17H2,1-2H3,(H2,35,40)
InChIKeyLWETYXOUTMHDEG-UHFFFAOYSA-N
MW730.67 g/mol
LogP4.61
Rot. Bonds11

About CID 87619272

CID 87619272 (PubChem CID 87619272) has the molecular formula C31H31AsF2N5O5S2 and a molecular weight of 730.67 g/mol.

Molecular Properties

Compound NameCID 87619272
PubChem CID87619272
Molecular FormulaC31H31AsF2N5O5S2
Molecular Weight730.67 g/mol
Exact Mass730.10
IUPAC Name—
SMILESCc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)[As]c2cc(C(N)=O)c(F)cc2F)c2ccsc2)CC1
InChIInChI=1S/C31H31AsF2N5O5S2/c1-19-20(3-8-29(36-19)44-24-6-4-21(5-7-24)37-46(2,42)43)17-38-12-9-22(10-13-38)39(23-11-14-45-18-23)31(41)32-26-15-25(30(35)40)27(33)16-28(26)34/h3-8,11,14-16,18,22,37H,9-10,12-13,17H2,1-2H3,(H2,35,40)
InChIKeyLWETYXOUTMHDEG-UHFFFAOYSA-N
XLogP4.61
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.67
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87619272?
The IUPAC name of CID 87619272 (CID 87619272) is not available.
What is the SMILES notation for CID 87619272?
The canonical SMILES for CID 87619272 is Cc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)[As]c2cc(C(N)=O)c(F)cc2F)c2ccsc2)CC1.
What is the InChIKey of CID 87619272?
The InChIKey is LWETYXOUTMHDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31AsF2N5O5S2/c1-19-20(3-8-29(36-19)44-24-6-4-21(5-7-24)37-46(2,42)43)17-38-12-9-22(10-13-38)39(23-11-14-45-18-23)31(41)32-26-15-25(30(35)40)27(33)16-28(26)34/h3-8,11,14-16,18,22,37H,9-10,12-13,17H2,1-2H3,(H2,35,40).
What are the key properties of CID 87619272?
CID 87619272 has a molecular weight of 730.67 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87619272 is sourced from PubChem (CID 87619272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).