CID 163293629

C20H12Cl2FIN3O4S- — CID 163293629

IUPAC—
SMILESO=C1NC(C(=O)Nc2cc(Cl)c(Oc3ccc4c(c3F)C3(CC3)C(=O)N4)c(Cl)c2)=C[I-]S1
InChIInChI=1S/C20H12Cl2FIN3O4S/c21-9-5-8(25-17(28)12-7-24-32-19(30)27-12)6-10(22)16(9)31-13-2-1-11-14(15(13)23)20(3-4-20)18(29)26-11/h1-2,5-7H,3-4H2,(H,25,28)(H,26,29)(H,27,30)/q-1
InChIKeyIBJMHCVGEOTRSJ-UHFFFAOYSA-N
MW607.21 g/mol
LogP2.15
Rot. Bonds4

About CID 163293629

CID 163293629 (PubChem CID 163293629) has the molecular formula C20H12Cl2FIN3O4S- and a molecular weight of 607.21 g/mol.

Molecular Properties

Compound NameCID 163293629
PubChem CID163293629
Molecular FormulaC20H12Cl2FIN3O4S-
Molecular Weight607.21 g/mol
Exact Mass605.90
IUPAC Name—
SMILESO=C1NC(C(=O)Nc2cc(Cl)c(Oc3ccc4c(c3F)C3(CC3)C(=O)N4)c(Cl)c2)=C[I-]S1
InChIInChI=1S/C20H12Cl2FIN3O4S/c21-9-5-8(25-17(28)12-7-24-32-19(30)27-12)6-10(22)16(9)31-13-2-1-11-14(15(13)23)20(3-4-20)18(29)26-11/h1-2,5-7H,3-4H2,(H,25,28)(H,26,29)(H,27,30)/q-1
InChIKeyIBJMHCVGEOTRSJ-UHFFFAOYSA-N
XLogP2.15
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.21
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-2,6-dichlorophenoxy)-4-fluorospiro[1H-indole-3,1'-cyclopropane]-2-one
CID 163293623
N-[3,5-dichloro-4-(4-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-5-oxo-4H-1,2-oxazole-3-carboxamide
CID 165109368
2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 163293756
ethyl N-[2-cyano-2-[[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 163293774
N-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
CID 163293723
3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid
CID 155296066
1-N'-[3,5-dichloro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 24876679
N-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]benzamide
CID 73426986
4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 155337911
3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid
CID 155296081
3,4-dimethoxy-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)benzamide
CID 110405595
N-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-carboxamide
CID 107577373

Frequently Asked Questions

What is the IUPAC name of CID 163293629?
The IUPAC name of CID 163293629 (CID 163293629) is not available.
What is the SMILES notation for CID 163293629?
The canonical SMILES for CID 163293629 is O=C1NC(C(=O)Nc2cc(Cl)c(Oc3ccc4c(c3F)C3(CC3)C(=O)N4)c(Cl)c2)=C[I-]S1.
What is the InChIKey of CID 163293629?
The InChIKey is IBJMHCVGEOTRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FIN3O4S/c21-9-5-8(25-17(28)12-7-24-32-19(30)27-12)6-10(22)16(9)31-13-2-1-11-14(15(13)23)20(3-4-20)18(29)26-11/h1-2,5-7H,3-4H2,(H,25,28)(H,26,29)(H,27,30)/q-1.
What are the key properties of CID 163293629?
CID 163293629 has a molecular weight of 607.21 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163293629 is sourced from PubChem (CID 163293629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).