CID 158859747

C50H62BrClF4N16O4S4 — CID 158859747

IUPAC—
SMILESCCOC(=O)CCCCCCCN(c1ccc(F)cn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCCC(=O)NO)c2ccc(F)cn2)n1.Cc1nsc(Nc2ccc(F)cn2)n1.Fc1ccc(Br)nc1.[2H][2H]
InChIInChI=1S/C18H25FN4O2S.C16H22FN5O2S.C8H7FN4S.C5H3BrFN.C3H3ClN2S.H2/c1-3-25-17(24)9-7-5-4-6-8-12-23(18-21-14(2)22-26-18)16-11-10-15(19)13-20-16;1-12-19-16(25-21-12)22(14-9-8-13(17)11-18-14)10-6-4-2-3-5-7-15(23)20-24;1-5-11-8(14-13-5)12-7-3-2-6(9)4-10-7;6-5-2-1-4(7)3-8-5;1-2-5-3(4)7-6-2;/h10-11,13H,3-9,12H2,1-2H3;8-9,11,24H,2-7,10H2,1H3,(H,20,23);2-4H,1H3,(H,10,11,12,13);1-3H;1H3;1H/i;;;;;1+1D
InChIKeyJAMWAONAUZMWIN-RUMSNVNRSA-N
MW1272.78 g/mol
LogP13.64
Rot. Bonds23

About CID 158859747

CID 158859747 (PubChem CID 158859747) has the molecular formula C50H62BrClF4N16O4S4 and a molecular weight of 1272.78 g/mol.

Molecular Properties

Compound NameCID 158859747
PubChem CID158859747
Molecular FormulaC50H62BrClF4N16O4S4
Molecular Weight1272.78 g/mol
Exact Mass1270.30
IUPAC Name—
SMILESCCOC(=O)CCCCCCCN(c1ccc(F)cn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCCC(=O)NO)c2ccc(F)cn2)n1.Cc1nsc(Nc2ccc(F)cn2)n1.Fc1ccc(Br)nc1.[2H][2H]
InChIInChI=1S/C18H25FN4O2S.C16H22FN5O2S.C8H7FN4S.C5H3BrFN.C3H3ClN2S.H2/c1-3-25-17(24)9-7-5-4-6-8-12-23(18-21-14(2)22-26-18)16-11-10-15(19)13-20-16;1-12-19-16(25-21-12)22(14-9-8-13(17)11-18-14)10-6-4-2-3-5-7-15(23)20-24;1-5-11-8(14-13-5)12-7-3-2-6(9)4-10-7;6-5-2-1-4(7)3-8-5;1-2-5-3(4)7-6-2;/h10-11,13H,3-9,12H2,1-2H3;8-9,11,24H,2-7,10H2,1H3,(H,20,23);2-4H,1H3,(H,10,11,12,13);1-3H;1H3;1H/i;;;;;1+1D
InChIKeyJAMWAONAUZMWIN-RUMSNVNRSA-N
XLogP13.64
TPSA248.82 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.78
LogP ≤ 513.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158859747?
The IUPAC name of CID 158859747 (CID 158859747) is not available.
What is the SMILES notation for CID 158859747?
The canonical SMILES for CID 158859747 is CCOC(=O)CCCCCCCN(c1ccc(F)cn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCCC(=O)NO)c2ccc(F)cn2)n1.Cc1nsc(Nc2ccc(F)cn2)n1.Fc1ccc(Br)nc1.[2H][2H].
What is the InChIKey of CID 158859747?
The InChIKey is JAMWAONAUZMWIN-RUMSNVNRSA-N. The full InChI is InChI=1S/C18H25FN4O2S.C16H22FN5O2S.C8H7FN4S.C5H3BrFN.C3H3ClN2S.H2/c1-3-25-17(24)9-7-5-4-6-8-12-23(18-21-14(2)22-26-18)16-11-10-15(19)13-20-16;1-12-19-16(25-21-12)22(14-9-8-13(17)11-18-14)10-6-4-2-3-5-7-15(23)20-24;1-5-11-8(14-13-5)12-7-3-2-6(9)4-10-7;6-5-2-1-4(7)3-8-5;1-2-5-3(4)7-6-2;/h10-11,13H,3-9,12H2,1-2H3;8-9,11,24H,2-7,10H2,1H3,(H,20,23);2-4H,1H3,(H,10,11,12,13);1-3H;1H3;1H/i;;;;;1+1D.
What are the key properties of CID 158859747?
CID 158859747 has a molecular weight of 1272.78 g/mol, XLogP of 13.64, 23 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158859747 is sourced from PubChem (CID 158859747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).