CID 73212708

C20H18N3O3S — CID 73212708

IUPAC—
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N[C]4[CH][CH][CH][CH]4)cc32)[nH]1
InChIInChI=1S/C20H18N3O3S/c1-12-9-13(2)21-19(12)11-17-16-10-15(7-8-18(16)22-20(17)24)27(25,26)23-14-5-3-4-6-14/h3-11,21,23H,1-2H3,(H,22,24)/b17-11-
InChIKeyIQLISACFIJEXLN-BOPFTXTBSA-N
MW380.45 g/mol
LogP2.77
Rot. Bonds4

About CID 73212708

CID 73212708 (PubChem CID 73212708) has the molecular formula C20H18N3O3S and a molecular weight of 380.45 g/mol.

Molecular Properties

Compound NameCID 73212708
PubChem CID73212708
Molecular FormulaC20H18N3O3S
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name—
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N[C]4[CH][CH][CH][CH]4)cc32)[nH]1
InChIInChI=1S/C20H18N3O3S/c1-12-9-13(2)21-19(12)11-17-16-10-15(7-8-18(16)22-20(17)24)27(25,26)23-14-5-3-4-6-14/h3-11,21,23H,1-2H3,(H,22,24)/b17-11-
InChIKeyIQLISACFIJEXLN-BOPFTXTBSA-N
XLogP2.77
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 73212708 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 73212708?
The IUPAC name of CID 73212708 (CID 73212708) is not available.
What is the SMILES notation for CID 73212708?
The canonical SMILES for CID 73212708 is Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N[C]4[CH][CH][CH][CH]4)cc32)[nH]1.
What is the InChIKey of CID 73212708?
The InChIKey is IQLISACFIJEXLN-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18N3O3S/c1-12-9-13(2)21-19(12)11-17-16-10-15(7-8-18(16)22-20(17)24)27(25,26)23-14-5-3-4-6-14/h3-11,21,23H,1-2H3,(H,22,24)/b17-11-.
What are the key properties of CID 73212708?
CID 73212708 has a molecular weight of 380.45 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73212708 is sourced from PubChem (CID 73212708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).