CID 5034900

C29H26ClN3O2S2 — CID 5034900

IUPAC—
SMILESCCc1ccc2c(c1)C1(C(=O)N2)N(C)CC(c2ccc(Cl)cc2)C12SC(=S)N(Cc1ccccc1)C2=O
InChIInChI=1S/C29H26ClN3O2S2/c1-3-18-9-14-24-22(15-18)28(25(34)31-24)29(23(17-32(28)2)20-10-12-21(30)13-11-20)26(35)33(27(36)37-29)16-19-7-5-4-6-8-19/h4-15,23H,3,16-17H2,1-2H3,(H,31,34)
InChIKeyNTKXNEWKMBYWPL-UHFFFAOYSA-N
MW548.13 g/mol
LogP5.58
Rot. Bonds4

About CID 5034900

CID 5034900 (PubChem CID 5034900) has the molecular formula C29H26ClN3O2S2 and a molecular weight of 548.13 g/mol.

Molecular Properties

Compound NameCID 5034900
PubChem CID5034900
Molecular FormulaC29H26ClN3O2S2
Molecular Weight548.13 g/mol
Exact Mass547.12
IUPAC Name—
SMILESCCc1ccc2c(c1)C1(C(=O)N2)N(C)CC(c2ccc(Cl)cc2)C12SC(=S)N(Cc1ccccc1)C2=O
InChIInChI=1S/C29H26ClN3O2S2/c1-3-18-9-14-24-22(15-18)28(25(34)31-24)29(23(17-32(28)2)20-10-12-21(30)13-11-20)26(35)33(27(36)37-29)16-19-7-5-4-6-8-19/h4-15,23H,3,16-17H2,1-2H3,(H,31,34)
InChIKeyNTKXNEWKMBYWPL-UHFFFAOYSA-N
XLogP5.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.13
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 5034900?
The IUPAC name of CID 5034900 (CID 5034900) is not available.
What is the SMILES notation for CID 5034900?
The canonical SMILES for CID 5034900 is CCc1ccc2c(c1)C1(C(=O)N2)N(C)CC(c2ccc(Cl)cc2)C12SC(=S)N(Cc1ccccc1)C2=O.
What is the InChIKey of CID 5034900?
The InChIKey is NTKXNEWKMBYWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O2S2/c1-3-18-9-14-24-22(15-18)28(25(34)31-24)29(23(17-32(28)2)20-10-12-21(30)13-11-20)26(35)33(27(36)37-29)16-19-7-5-4-6-8-19/h4-15,23H,3,16-17H2,1-2H3,(H,31,34).
What are the key properties of CID 5034900?
CID 5034900 has a molecular weight of 548.13 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 5034900 is sourced from PubChem (CID 5034900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).