CID 140913159

C30H25F2N4O3S2+ — CID 140913159

IUPAC—
SMILESCc1ccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(C4CC4)c3Cc3ccc([SH+](N)=O)cc3F)ccc2F)cc1
InChIInChI=1S/C30H24F2N4O3S2/c1-16-2-4-17(5-3-16)22-13-20(9-11-24(22)31)27-23(12-19-8-10-21(41(33)39)14-25(19)32)28(18-6-7-18)36(35-27)30-34-26(15-40-30)29(37)38/h2-5,8-11,13-15,18H,6-7,12H2,1H3,(H2,33,39)(H,37,38)/p+1
InChIKeyBXJLQKBSVLICIV-UHFFFAOYSA-O
MW591.69 g/mol
LogP6.34
Rot. Bonds8

About CID 140913159

CID 140913159 (PubChem CID 140913159) has the molecular formula C30H25F2N4O3S2+ and a molecular weight of 591.69 g/mol.

Molecular Properties

Compound NameCID 140913159
PubChem CID140913159
Molecular FormulaC30H25F2N4O3S2+
Molecular Weight591.69 g/mol
Exact Mass591.13
IUPAC Name—
SMILESCc1ccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(C4CC4)c3Cc3ccc([SH+](N)=O)cc3F)ccc2F)cc1
InChIInChI=1S/C30H24F2N4O3S2/c1-16-2-4-17(5-3-16)22-13-20(9-11-24(22)31)27-23(12-19-8-10-21(41(33)39)14-25(19)32)28(18-6-7-18)36(35-27)30-34-26(15-40-30)29(37)38/h2-5,8-11,13-15,18H,6-7,12H2,1H3,(H2,33,39)(H,37,38)/p+1
InChIKeyBXJLQKBSVLICIV-UHFFFAOYSA-O
XLogP6.34
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 56.34
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 140913159?
The IUPAC name of CID 140913159 (CID 140913159) is not available.
What is the SMILES notation for CID 140913159?
The canonical SMILES for CID 140913159 is Cc1ccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(C4CC4)c3Cc3ccc([SH+](N)=O)cc3F)ccc2F)cc1.
What is the InChIKey of CID 140913159?
The InChIKey is BXJLQKBSVLICIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H24F2N4O3S2/c1-16-2-4-17(5-3-16)22-13-20(9-11-24(22)31)27-23(12-19-8-10-21(41(33)39)14-25(19)32)28(18-6-7-18)36(35-27)30-34-26(15-40-30)29(37)38/h2-5,8-11,13-15,18H,6-7,12H2,1H3,(H2,33,39)(H,37,38)/p+1.
What are the key properties of CID 140913159?
CID 140913159 has a molecular weight of 591.69 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140913159 is sourced from PubChem (CID 140913159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).