CID 87690534

C18H18AsClFN2O4S — CID 87690534

IUPAC—
SMILESO=C(NCC(O)C[As]c1ccc(N2CCOCC2=O)c(F)c1)c1ccc(Cl)s1
InChIInChI=1S/C18H18AsClFN2O4S/c20-16-4-3-15(28-16)18(26)22-9-12(24)8-19-11-1-2-14(13(21)7-11)23-5-6-27-10-17(23)25/h1-4,7,12,24H,5-6,8-10H2,(H,22,26)
InChIKeyVEFIXWBYFIBLGH-UHFFFAOYSA-N
MW487.79 g/mol
LogP1.44
Rot. Bonds7

About CID 87690534

CID 87690534 (PubChem CID 87690534) has the molecular formula C18H18AsClFN2O4S and a molecular weight of 487.79 g/mol.

Molecular Properties

Compound NameCID 87690534
PubChem CID87690534
Molecular FormulaC18H18AsClFN2O4S
Molecular Weight487.79 g/mol
Exact Mass486.99
IUPAC Name—
SMILESO=C(NCC(O)C[As]c1ccc(N2CCOCC2=O)c(F)c1)c1ccc(Cl)s1
InChIInChI=1S/C18H18AsClFN2O4S/c20-16-4-3-15(28-16)18(26)22-9-12(24)8-19-11-1-2-14(13(21)7-11)23-5-6-27-10-17(23)25/h1-4,7,12,24H,5-6,8-10H2,(H,22,26)
InChIKeyVEFIXWBYFIBLGH-UHFFFAOYSA-N
XLogP1.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.79
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]thiophene-2-carboxamide
CID 21070710
N-[3-[3-amino-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
CID 21070772
N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
CID 91310027
5-chloro-N-[(2S)-2-(cyclopropanecarbonylamino)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90765807
5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide
CID 91608656
5-chloro-N-[(2R)-2-[cyclopropyl(methyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 140517704
5-chloro-N-[(2R)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 90718637
5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91591332
5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 140517696
5-chloro-N-[(2R)-2-[cyclopropylmethyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91469406
5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90870768
5-chloro-N-[(2S)-2-[cyclobutylmethyl(cyclopropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91351020

Frequently Asked Questions

What is the IUPAC name of CID 87690534?
The IUPAC name of CID 87690534 (CID 87690534) is not available.
What is the SMILES notation for CID 87690534?
The canonical SMILES for CID 87690534 is O=C(NCC(O)C[As]c1ccc(N2CCOCC2=O)c(F)c1)c1ccc(Cl)s1.
What is the InChIKey of CID 87690534?
The InChIKey is VEFIXWBYFIBLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18AsClFN2O4S/c20-16-4-3-15(28-16)18(26)22-9-12(24)8-19-11-1-2-14(13(21)7-11)23-5-6-27-10-17(23)25/h1-4,7,12,24H,5-6,8-10H2,(H,22,26).
What are the key properties of CID 87690534?
CID 87690534 has a molecular weight of 487.79 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87690534 is sourced from PubChem (CID 87690534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).