CID 158219679

C34H31BCl4N5O5SU — CID 158219679

IUPAC—
SMILESCn1nc(C2(C)CSC2)cc1NC(=O)Cc1ccc(Oc2ccnc(Cl)c2)c(Cl)c1.O=C(O)Cc1ccc(Oc2ccnc(Cl)c2)c(Cl)c1.[3H][B][3H].[U]
InChIInChI=1S/C21H20Cl2N4O2S.C13H9Cl2NO3.BH2.U/c1-21(11-30-12-21)17-10-19(27(2)26-17)25-20(28)8-13-3-4-16(15(22)7-13)29-14-5-6-24-18(23)9-14;14-10-5-8(6-13(17)18)1-2-11(10)19-9-3-4-16-12(15)7-9;;/h3-7,9-10H,8,11-12H2,1-2H3,(H,25,28);1-5,7H,6H2,(H,17,18);1H2;/i;;1T2;
InChIKeyRRHLXQCDVILDHD-FOKHHECISA-N
MW1016.39 g/mol
LogP7.99
Rot. Bonds10

About CID 158219679

CID 158219679 (PubChem CID 158219679) has the molecular formula C34H31BCl4N5O5SU and a molecular weight of 1016.39 g/mol.

Molecular Properties

Compound NameCID 158219679
PubChem CID158219679
Molecular FormulaC34H31BCl4N5O5SU
Molecular Weight1016.39 g/mol
Exact Mass1014.16
IUPAC Name—
SMILESCn1nc(C2(C)CSC2)cc1NC(=O)Cc1ccc(Oc2ccnc(Cl)c2)c(Cl)c1.O=C(O)Cc1ccc(Oc2ccnc(Cl)c2)c(Cl)c1.[3H][B][3H].[U]
InChIInChI=1S/C21H20Cl2N4O2S.C13H9Cl2NO3.BH2.U/c1-21(11-30-12-21)17-10-19(27(2)26-17)25-20(28)8-13-3-4-16(15(22)7-13)29-14-5-6-24-18(23)9-14;14-10-5-8(6-13(17)18)1-2-11(10)19-9-3-4-16-12(15)7-9;;/h3-7,9-10H,8,11-12H2,1-2H3,(H,25,28);1-5,7H,6H2,(H,17,18);1H2;/i;;1T2;
InChIKeyRRHLXQCDVILDHD-FOKHHECISA-N
XLogP7.99
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.39
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 158513796
CID 158513796
1-[3-chloro-4-[(2-chloro-4-pyridinyl)oxy]phenyl]propan-2-one
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methyl 2-[3-[(2-chloro-4-pyridinyl)oxy]-4-fluorophenyl]acetate
CID 88964578
CID 161064894
CID 161064894
2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid
CID 70984943
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid
CID 117434667
N-[4-[2-chloro-4-(methylamino)phenoxy]-2-pyridinyl]acetamide
CID 129225585
N-[[3-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]methyl]ethanamine
CID 81152008
2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid
CID 70984942
N-(3-chloro-4-pyridin-4-yloxyphenyl)-1-methylimidazole-4-carboxamide
CID 122156336
ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
CID 89159471

Frequently Asked Questions

What is the IUPAC name of CID 158219679?
The IUPAC name of CID 158219679 (CID 158219679) is not available.
What is the SMILES notation for CID 158219679?
The canonical SMILES for CID 158219679 is Cn1nc(C2(C)CSC2)cc1NC(=O)Cc1ccc(Oc2ccnc(Cl)c2)c(Cl)c1.O=C(O)Cc1ccc(Oc2ccnc(Cl)c2)c(Cl)c1.[3H][B][3H].[U].
What is the InChIKey of CID 158219679?
The InChIKey is RRHLXQCDVILDHD-FOKHHECISA-N. The full InChI is InChI=1S/C21H20Cl2N4O2S.C13H9Cl2NO3.BH2.U/c1-21(11-30-12-21)17-10-19(27(2)26-17)25-20(28)8-13-3-4-16(15(22)7-13)29-14-5-6-24-18(23)9-14;14-10-5-8(6-13(17)18)1-2-11(10)19-9-3-4-16-12(15)7-9;;/h3-7,9-10H,8,11-12H2,1-2H3,(H,25,28);1-5,7H,6H2,(H,17,18);1H2;/i;;1T2;.
What are the key properties of CID 158219679?
CID 158219679 has a molecular weight of 1016.39 g/mol, XLogP of 7.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158219679 is sourced from PubChem (CID 158219679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).