CID 45271968

C21H19N3O3S — CID 45271968

IUPAC—
SMILESCc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23SC(=O)NC3=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-12-7-9-13(10-8-12)15-11-24(2)20(21(15)18(26)23-19(27)28-21)14-5-3-4-6-16(14)22-17(20)25/h3-10,15H,11H2,1-2H3,(H,22,25)(H,23,26,27)/t15-,20+,21-/m1/s1
InChIKeyBKOKPKAUYWOJRE-GQWLDOHISA-N
MW393.47 g/mol
LogP2.59
Rot. Bonds1

About CID 45271968

CID 45271968 (PubChem CID 45271968) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol.

Molecular Properties

Compound NameCID 45271968
PubChem CID45271968
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name—
SMILESCc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23SC(=O)NC3=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-12-7-9-13(10-8-12)15-11-24(2)20(21(15)18(26)23-19(27)28-21)14-5-3-4-6-16(14)22-17(20)25/h3-10,15H,11H2,1-2H3,(H,22,25)(H,23,26,27)/t15-,20+,21-/m1/s1
InChIKeyBKOKPKAUYWOJRE-GQWLDOHISA-N
XLogP2.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 45271968?
The IUPAC name of CID 45271968 (CID 45271968) is not available.
What is the SMILES notation for CID 45271968?
The canonical SMILES for CID 45271968 is Cc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23SC(=O)NC3=O)cc1.
What is the InChIKey of CID 45271968?
The InChIKey is BKOKPKAUYWOJRE-GQWLDOHISA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12-7-9-13(10-8-12)15-11-24(2)20(21(15)18(26)23-19(27)28-21)14-5-3-4-6-16(14)22-17(20)25/h3-10,15H,11H2,1-2H3,(H,22,25)(H,23,26,27)/t15-,20+,21-/m1/s1.
What are the key properties of CID 45271968?
CID 45271968 has a molecular weight of 393.47 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45271968 is sourced from PubChem (CID 45271968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).