CID 143094918

C34H29Cl2FN3O3S+ — CID 143094918

IUPAC—
SMILESCC(C)[SH+](=O)Nc1cc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)ccc1F
InChIInChI=1S/C34H28Cl2FN3O3S/c1-21(2)44(43)39-31-17-26(12-15-30(31)37)24-8-3-22(4-9-24)7-16-33-38-32(28-14-13-27(35)18-29(28)36)20-40(33)19-23-5-10-25(11-6-23)34(41)42/h3-18,20-21H,19H2,1-2H3,(H,39,43)(H,41,42)/p+1/b16-7+
InChIKeySVMMFWIDELVBOX-FRKPEAEDSA-O
MW649.60 g/mol
LogP9.01
Rot. Bonds10

About CID 143094918

CID 143094918 (PubChem CID 143094918) has the molecular formula C34H29Cl2FN3O3S+ and a molecular weight of 649.60 g/mol.

Molecular Properties

Compound NameCID 143094918
PubChem CID143094918
Molecular FormulaC34H29Cl2FN3O3S+
Molecular Weight649.60 g/mol
Exact Mass648.13
IUPAC Name—
SMILESCC(C)[SH+](=O)Nc1cc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)ccc1F
InChIInChI=1S/C34H28Cl2FN3O3S/c1-21(2)44(43)39-31-17-26(12-15-30(31)37)24-8-3-22(4-9-24)7-16-33-38-32(28-14-13-27(35)18-29(28)36)20-40(33)19-23-5-10-25(11-6-23)34(41)42/h3-18,20-21H,19H2,1-2H3,(H,39,43)(H,41,42)/p+1/b16-7+
InChIKeySVMMFWIDELVBOX-FRKPEAEDSA-O
XLogP9.01
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.60
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 143094918?
The IUPAC name of CID 143094918 (CID 143094918) is not available.
What is the SMILES notation for CID 143094918?
The canonical SMILES for CID 143094918 is CC(C)[SH+](=O)Nc1cc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)ccc1F.
What is the InChIKey of CID 143094918?
The InChIKey is SVMMFWIDELVBOX-FRKPEAEDSA-O. The full InChI is InChI=1S/C34H28Cl2FN3O3S/c1-21(2)44(43)39-31-17-26(12-15-30(31)37)24-8-3-22(4-9-24)7-16-33-38-32(28-14-13-27(35)18-29(28)36)20-40(33)19-23-5-10-25(11-6-23)34(41)42/h3-18,20-21H,19H2,1-2H3,(H,39,43)(H,41,42)/p+1/b16-7+.
What are the key properties of CID 143094918?
CID 143094918 has a molecular weight of 649.60 g/mol, XLogP of 9.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143094918 is sourced from PubChem (CID 143094918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).