CID 53315923

C35H31BrN4O8S — CID 53315923

IUPAC—
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(Br)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N([S+](=O)([O-])c2ccc(C#N)cc2)C3=N1
InChIInChI=1S/C35H31BrN4O8S/c1-4-47-32(42)28-29(33(43)48-5-2)38-34-35(18-27(31(41)46-3)40(34)49(44,45)24-16-12-21(19-37)13-17-24)25-8-6-7-9-26(25)39(30(28)35)20-22-10-14-23(36)15-11-22/h6-17,27,30H,4-5,18,20H2,1-3H3/t27-,30?,35-/m0/s1
InChIKeyACNJHCQAEOWZLI-JYYAQMCHSA-N
MW747.62 g/mol
LogP4.59
Rot. Bonds9

About CID 53315923

CID 53315923 (PubChem CID 53315923) has the molecular formula C35H31BrN4O8S and a molecular weight of 747.62 g/mol.

Molecular Properties

Compound NameCID 53315923
PubChem CID53315923
Molecular FormulaC35H31BrN4O8S
Molecular Weight747.62 g/mol
Exact Mass746.10
IUPAC Name—
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(Br)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N([S+](=O)([O-])c2ccc(C#N)cc2)C3=N1
InChIInChI=1S/C35H31BrN4O8S/c1-4-47-32(42)28-29(33(43)48-5-2)38-34-35(18-27(31(41)46-3)40(34)49(44,45)24-16-12-21(19-37)13-17-24)25-8-6-7-9-26(25)39(30(28)35)20-22-10-14-23(36)15-11-22/h6-17,27,30H,4-5,18,20H2,1-3H3/t27-,30?,35-/m0/s1
InChIKeyACNJHCQAEOWZLI-JYYAQMCHSA-N
XLogP4.59
TPSA161.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 53315923?
The IUPAC name of CID 53315923 (CID 53315923) is not available.
What is the SMILES notation for CID 53315923?
The canonical SMILES for CID 53315923 is CCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(Br)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N([S+](=O)([O-])c2ccc(C#N)cc2)C3=N1.
What is the InChIKey of CID 53315923?
The InChIKey is ACNJHCQAEOWZLI-JYYAQMCHSA-N. The full InChI is InChI=1S/C35H31BrN4O8S/c1-4-47-32(42)28-29(33(43)48-5-2)38-34-35(18-27(31(41)46-3)40(34)49(44,45)24-16-12-21(19-37)13-17-24)25-8-6-7-9-26(25)39(30(28)35)20-22-10-14-23(36)15-11-22/h6-17,27,30H,4-5,18,20H2,1-3H3/t27-,30?,35-/m0/s1.
What are the key properties of CID 53315923?
CID 53315923 has a molecular weight of 747.62 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53315923 is sourced from PubChem (CID 53315923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).