CID 7011703

C24H21N4O3S2+ — CID 7011703

IUPAC—
SMILESC[NH+]1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C24H20N4O3S2/c1-27-14-17(18-9-4-5-11-25-18)24(23(27)16-8-2-3-10-19(16)26-20(23)29)21(30)28(22(32)33-24)13-15-7-6-12-31-15/h2-12,17H,13-14H2,1H3,(H,26,29)/p+1/t17-,23+,24+/m1/s1
InChIKeyRNVQQSNUVRKHEQ-CQLNOVPUSA-O
MW477.59 g/mol
LogP1.93
Rot. Bonds3

About CID 7011703

CID 7011703 (PubChem CID 7011703) has the molecular formula C24H21N4O3S2+ and a molecular weight of 477.59 g/mol.

Molecular Properties

Compound NameCID 7011703
PubChem CID7011703
Molecular FormulaC24H21N4O3S2+
Molecular Weight477.59 g/mol
Exact Mass477.10
IUPAC Name—
SMILESC[NH+]1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C24H20N4O3S2/c1-27-14-17(18-9-4-5-11-25-18)24(23(27)16-8-2-3-10-19(16)26-20(23)29)21(30)28(22(32)33-24)13-15-7-6-12-31-15/h2-12,17H,13-14H2,1H3,(H,26,29)/p+1/t17-,23+,24+/m1/s1
InChIKeyRNVQQSNUVRKHEQ-CQLNOVPUSA-O
XLogP1.93
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7011703?
The IUPAC name of CID 7011703 (CID 7011703) is not available.
What is the SMILES notation for CID 7011703?
The canonical SMILES for CID 7011703 is C[NH+]1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 7011703?
The InChIKey is RNVQQSNUVRKHEQ-CQLNOVPUSA-O. The full InChI is InChI=1S/C24H20N4O3S2/c1-27-14-17(18-9-4-5-11-25-18)24(23(27)16-8-2-3-10-19(16)26-20(23)29)21(30)28(22(32)33-24)13-15-7-6-12-31-15/h2-12,17H,13-14H2,1H3,(H,26,29)/p+1/t17-,23+,24+/m1/s1.
What are the key properties of CID 7011703?
CID 7011703 has a molecular weight of 477.59 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 7011703 is sourced from PubChem (CID 7011703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).