CID 143741372

C22H25N4O4S+ — CID 143741372

IUPAC—
SMILESC[C@]1(C[SH+](=O)N2CC=C(C#Cc3cccc4c3CCN(C=O)C4)CC2)NC(=O)NC1=O
InChIInChI=1S/C22H24N4O4S/c1-22(20(28)23-21(29)24-22)14-31(30)26-11-7-16(8-12-26)5-6-17-3-2-4-18-13-25(15-27)10-9-19(17)18/h2-4,7,15H,8-14H2,1H3,(H2,23,24,28,29)/p+1/t22-,31?/m1/s1
InChIKeyCQTCVYYGQGVKMY-HJZHLRNFSA-O
MW441.53 g/mol
LogP0.39
Rot. Bonds4

About CID 143741372

CID 143741372 (PubChem CID 143741372) has the molecular formula C22H25N4O4S+ and a molecular weight of 441.53 g/mol.

Molecular Properties

Compound NameCID 143741372
PubChem CID143741372
Molecular FormulaC22H25N4O4S+
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name—
SMILESC[C@]1(C[SH+](=O)N2CC=C(C#Cc3cccc4c3CCN(C=O)C4)CC2)NC(=O)NC1=O
InChIInChI=1S/C22H24N4O4S/c1-22(20(28)23-21(29)24-22)14-31(30)26-11-7-16(8-12-26)5-6-17-3-2-4-18-13-25(15-27)10-9-19(17)18/h2-4,7,15H,8-14H2,1H3,(H2,23,24,28,29)/p+1/t22-,31?/m1/s1
InChIKeyCQTCVYYGQGVKMY-HJZHLRNFSA-O
XLogP0.39
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 143741372?
The IUPAC name of CID 143741372 (CID 143741372) is not available.
What is the SMILES notation for CID 143741372?
The canonical SMILES for CID 143741372 is C[C@]1(C[SH+](=O)N2CC=C(C#Cc3cccc4c3CCN(C=O)C4)CC2)NC(=O)NC1=O.
What is the InChIKey of CID 143741372?
The InChIKey is CQTCVYYGQGVKMY-HJZHLRNFSA-O. The full InChI is InChI=1S/C22H24N4O4S/c1-22(20(28)23-21(29)24-22)14-31(30)26-11-7-16(8-12-26)5-6-17-3-2-4-18-13-25(15-27)10-9-19(17)18/h2-4,7,15H,8-14H2,1H3,(H2,23,24,28,29)/p+1/t22-,31?/m1/s1.
What are the key properties of CID 143741372?
CID 143741372 has a molecular weight of 441.53 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143741372 is sourced from PubChem (CID 143741372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).