CID 138963138

C31H22ClN5O4S — CID 138963138

IUPAC—
SMILESCCOC(=O)CN1C(=O)[C@@]2(c3cc(Cl)ccc31)C(C#N)(C#N)C(=S)N[C@]21C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C31H22ClN5O4S/c1-2-41-25(38)16-37-24-13-12-20(32)14-22(24)30(27(37)39)29(17-33,18-34)26(42)35-31(30)21-10-6-7-11-23(21)36(28(31)40)15-19-8-4-3-5-9-19/h3-14H,2,15-16H2,1H3,(H,35,42)/t30-,31+/m0/s1
InChIKeyGEMHWMXCNKMXDJ-IOWSJCHKSA-N
MW596.07 g/mol
LogP3.89
Rot. Bonds5

About CID 138963138

CID 138963138 (PubChem CID 138963138) has the molecular formula C31H22ClN5O4S and a molecular weight of 596.07 g/mol.

Molecular Properties

Compound NameCID 138963138
PubChem CID138963138
Molecular FormulaC31H22ClN5O4S
Molecular Weight596.07 g/mol
Exact Mass595.11
IUPAC Name—
SMILESCCOC(=O)CN1C(=O)[C@@]2(c3cc(Cl)ccc31)C(C#N)(C#N)C(=S)N[C@]21C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C31H22ClN5O4S/c1-2-41-25(38)16-37-24-13-12-20(32)14-22(24)30(27(37)39)29(17-33,18-34)26(42)35-31(30)21-10-6-7-11-23(21)36(28(31)40)15-19-8-4-3-5-9-19/h3-14H,2,15-16H2,1H3,(H,35,42)/t30-,31+/m0/s1
InChIKeyGEMHWMXCNKMXDJ-IOWSJCHKSA-N
XLogP3.89
TPSA126.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.07
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 138963138?
The IUPAC name of CID 138963138 (CID 138963138) is not available.
What is the SMILES notation for CID 138963138?
The canonical SMILES for CID 138963138 is CCOC(=O)CN1C(=O)[C@@]2(c3cc(Cl)ccc31)C(C#N)(C#N)C(=S)N[C@]21C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of CID 138963138?
The InChIKey is GEMHWMXCNKMXDJ-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H22ClN5O4S/c1-2-41-25(38)16-37-24-13-12-20(32)14-22(24)30(27(37)39)29(17-33,18-34)26(42)35-31(30)21-10-6-7-11-23(21)36(28(31)40)15-19-8-4-3-5-9-19/h3-14H,2,15-16H2,1H3,(H,35,42)/t30-,31+/m0/s1.
What are the key properties of CID 138963138?
CID 138963138 has a molecular weight of 596.07 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138963138 is sourced from PubChem (CID 138963138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).