CID 140913261

C29H23F2N4O3S2+ — CID 140913261

IUPAC—
SMILESN[SH+](=O)c1ccc(Cc2c(-c3cccc(-c4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1F
InChIInChI=1S/C29H22F2N4O3S2/c30-21-9-7-17(8-10-21)19-2-1-3-20(14-19)26-22(12-16-4-11-25(40(32)38)23(31)13-16)27(18-5-6-18)35(34-26)29-33-24(15-39-29)28(36)37/h1-4,7-11,13-15,18H,5-6,12H2,(H2,32,38)(H,36,37)/p+1
InChIKeyVWSSYXSJPDRSPU-UHFFFAOYSA-O
MW577.66 g/mol
LogP6.04
Rot. Bonds8

About CID 140913261

CID 140913261 (PubChem CID 140913261) has the molecular formula C29H23F2N4O3S2+ and a molecular weight of 577.66 g/mol.

Molecular Properties

Compound NameCID 140913261
PubChem CID140913261
Molecular FormulaC29H23F2N4O3S2+
Molecular Weight577.66 g/mol
Exact Mass577.12
IUPAC Name—
SMILESN[SH+](=O)c1ccc(Cc2c(-c3cccc(-c4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1F
InChIInChI=1S/C29H22F2N4O3S2/c30-21-9-7-17(8-10-21)19-2-1-3-20(14-19)26-22(12-16-4-11-25(40(32)38)23(31)13-16)27(18-5-6-18)35(34-26)29-33-24(15-39-29)28(36)37/h1-4,7-11,13-15,18H,5-6,12H2,(H2,32,38)(H,36,37)/p+1
InChIKeyVWSSYXSJPDRSPU-UHFFFAOYSA-O
XLogP6.04
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140913261?
The IUPAC name of CID 140913261 (CID 140913261) is not available.
What is the SMILES notation for CID 140913261?
The canonical SMILES for CID 140913261 is N[SH+](=O)c1ccc(Cc2c(-c3cccc(-c4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1F.
What is the InChIKey of CID 140913261?
The InChIKey is VWSSYXSJPDRSPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H22F2N4O3S2/c30-21-9-7-17(8-10-21)19-2-1-3-20(14-19)26-22(12-16-4-11-25(40(32)38)23(31)13-16)27(18-5-6-18)35(34-26)29-33-24(15-39-29)28(36)37/h1-4,7-11,13-15,18H,5-6,12H2,(H2,32,38)(H,36,37)/p+1.
What are the key properties of CID 140913261?
CID 140913261 has a molecular weight of 577.66 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140913261 is sourced from PubChem (CID 140913261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).