CID 178032444

C31H37N6O3S- — CID 178032444

IUPAC—
SMILESCc1ccccn1.[H]N=[S-](=O)c1ccc2nccc(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C)c2c1.[H][H].[H][H]
InChIInChI=1S/C25H26N5O3S.C6H7N.2H2/c1-16-11-17(12-24(31)29-18-14-28-30(15-18)25(2,3)4)5-8-22(16)33-23-9-10-27-21-7-6-19(34(26)32)13-20(21)23;1-6-4-2-3-5-7-6;;/h5-11,13-15,26H,12H2,1-4H3,(H,29,31);2-5H,1H3;2*1H/q-1;;;
InChIKeyVGXHJTMRRUNQTI-UHFFFAOYSA-N
MW573.74 g/mol
LogP7.44
Rot. Bonds6

About CID 178032444

CID 178032444 (PubChem CID 178032444) has the molecular formula C31H37N6O3S- and a molecular weight of 573.74 g/mol.

Molecular Properties

Compound NameCID 178032444
PubChem CID178032444
Molecular FormulaC31H37N6O3S-
Molecular Weight573.74 g/mol
Exact Mass573.27
IUPAC Name—
SMILESCc1ccccn1.[H]N=[S-](=O)c1ccc2nccc(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C)c2c1.[H][H].[H][H]
InChIInChI=1S/C25H26N5O3S.C6H7N.2H2/c1-16-11-17(12-24(31)29-18-14-28-30(15-18)25(2,3)4)5-8-22(16)33-23-9-10-27-21-7-6-19(34(26)32)13-20(21)23;1-6-4-2-3-5-7-6;;/h5-11,13-15,26H,12H2,1-4H3,(H,29,31);2-5H,1H3;2*1H/q-1;;;
InChIKeyVGXHJTMRRUNQTI-UHFFFAOYSA-N
XLogP7.44
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178032444?
The IUPAC name of CID 178032444 (CID 178032444) is not available.
What is the SMILES notation for CID 178032444?
The canonical SMILES for CID 178032444 is Cc1ccccn1.[H]N=[S-](=O)c1ccc2nccc(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C)c2c1.[H][H].[H][H].
What is the InChIKey of CID 178032444?
The InChIKey is VGXHJTMRRUNQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N5O3S.C6H7N.2H2/c1-16-11-17(12-24(31)29-18-14-28-30(15-18)25(2,3)4)5-8-22(16)33-23-9-10-27-21-7-6-19(34(26)32)13-20(21)23;1-6-4-2-3-5-7-6;;/h5-11,13-15,26H,12H2,1-4H3,(H,29,31);2-5H,1H3;2*1H/q-1;;;.
What are the key properties of CID 178032444?
CID 178032444 has a molecular weight of 573.74 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178032444 is sourced from PubChem (CID 178032444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).