CID 157250939

C81H84BF6IN8NaO17S4 — CID 157250939

IUPAC—
SMILESCCCOCCOCC.CCOCCOCCOCC(F)(F)c1ccc(Oc2cncc3sc(C(=O)NC)cc23)cc1.CNC(=O)c1cc2c(Oc3ccc(C(F)(F)C(=O)O)cc3)cncc2s1.CNC(=O)c1cc2c(Oc3ccc(C(F)(F)C(C)=O)cc3)cncc2s1.CNC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1.CO.[B].[H-].[Na+]
InChIInChI=1S/C23H26F2N2O5S.C18H14F2N2O3S.C17H12F2N2O4S.C15H11IN2O2S.C7H16O2.CH4O.B.Na.H/c1-3-29-8-9-30-10-11-31-15-23(24,25)16-4-6-17(7-5-16)32-19-13-27-14-21-18(19)12-20(33-21)22(28)26-2;1-10(23)18(19,20)11-3-5-12(6-4-11)25-14-8-22-9-16-13(14)7-15(26-16)17(24)21-2;1-20-15(22)13-6-11-12(7-21-8-14(11)26-13)25-10-4-2-9(3-5-10)17(18,19)16(23)24;1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10;1-3-5-9-7-6-8-4-2;1-2;;;/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,26,28);3-9H,1-2H3,(H,21,24);2-8H,1H3,(H,20,22)(H,23,24);2-8H,1H3,(H,17,19);3-7H2,1-2H3;2H,1H3;;;/q;;;;;;;+1;-1
InChIKeyNQFZNPMUUDHIIE-UHFFFAOYSA-N
MW1844.56 g/mol
LogP14.21
Rot. Bonds32

About CID 157250939

CID 157250939 (PubChem CID 157250939) has the molecular formula C81H84BF6IN8NaO17S4 and a molecular weight of 1844.56 g/mol.

Molecular Properties

Compound NameCID 157250939
PubChem CID157250939
Molecular FormulaC81H84BF6IN8NaO17S4
Molecular Weight1844.56 g/mol
Exact Mass1843.38
IUPAC Name—
SMILESCCCOCCOCC.CCOCCOCCOCC(F)(F)c1ccc(Oc2cncc3sc(C(=O)NC)cc23)cc1.CNC(=O)c1cc2c(Oc3ccc(C(F)(F)C(=O)O)cc3)cncc2s1.CNC(=O)c1cc2c(Oc3ccc(C(F)(F)C(C)=O)cc3)cncc2s1.CNC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1.CO.[B].[H-].[Na+]
InChIInChI=1S/C23H26F2N2O5S.C18H14F2N2O3S.C17H12F2N2O4S.C15H11IN2O2S.C7H16O2.CH4O.B.Na.H/c1-3-29-8-9-30-10-11-31-15-23(24,25)16-4-6-17(7-5-16)32-19-13-27-14-21-18(19)12-20(33-21)22(28)26-2;1-10(23)18(19,20)11-3-5-12(6-4-11)25-14-8-22-9-16-13(14)7-15(26-16)17(24)21-2;1-20-15(22)13-6-11-12(7-21-8-14(11)26-13)25-10-4-2-9(3-5-10)17(18,19)16(23)24;1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10;1-3-5-9-7-6-8-4-2;1-2;;;/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,26,28);3-9H,1-2H3,(H,21,24);2-8H,1H3,(H,20,22)(H,23,24);2-8H,1H3,(H,17,19);3-7H2,1-2H3;2H,1H3;;;/q;;;;;;;+1;-1
InChIKeyNQFZNPMUUDHIIE-UHFFFAOYSA-N
XLogP14.21
TPSA325.63 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001844.56
LogP ≤ 514.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1,1-difluoro-2-oxopropyl)phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide
CID 20594234
4-[4-(1,1-difluoro-2-hydroxyethyl)phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide
CID 10155661
4-(3-ethoxycarbonylphenoxy)thieno[2,3-c]pyridine-2-carboxylic acid
CID 11121450
4-(4-bromophenoxy)-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide
CID 18516240
4-chloro-N-methylthieno[2,3-c]pyridine-2-carboxamide
CID 139916052
4-(2-carbamoylthieno[2,3-c]pyridin-4-yl)oxybenzenediazonium
CID 11069022
methyl 4-[4-[1-(trityloxymethyl)cyclopropyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate
CID 11135740
4-(2-chlorophenoxy)-N-(1-hydroxypropan-2-yl)thieno[2,3-c]pyridine-2-carboxamide
CID 70158709
actinium;4-[4-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide;methyl 4-[4-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate;methyl 4-[4-(hydroxymethyl)phenoxy]thieno[2,3-c]pyridine-2-carboxylate
CID 158085064
4-pyridin-3-yloxythieno[2,3-c]pyridine-2-carboxamide
CID 18516131
2-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]acetic acid
CID 58622521
[4-(4-chlorophenoxy)-2-(methylcarbamoyl)thieno[2,3-c]pyridin-6-ium-6-yl]methyl 2,2-dimethylpropanoate
CID 18516241

Frequently Asked Questions

What is the IUPAC name of CID 157250939?
The IUPAC name of CID 157250939 (CID 157250939) is not available.
What is the SMILES notation for CID 157250939?
The canonical SMILES for CID 157250939 is CCCOCCOCC.CCOCCOCCOCC(F)(F)c1ccc(Oc2cncc3sc(C(=O)NC)cc23)cc1.CNC(=O)c1cc2c(Oc3ccc(C(F)(F)C(=O)O)cc3)cncc2s1.CNC(=O)c1cc2c(Oc3ccc(C(F)(F)C(C)=O)cc3)cncc2s1.CNC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1.CO.[B].[H-].[Na+].
What is the InChIKey of CID 157250939?
The InChIKey is NQFZNPMUUDHIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O5S.C18H14F2N2O3S.C17H12F2N2O4S.C15H11IN2O2S.C7H16O2.CH4O.B.Na.H/c1-3-29-8-9-30-10-11-31-15-23(24,25)16-4-6-17(7-5-16)32-19-13-27-14-21-18(19)12-20(33-21)22(28)26-2;1-10(23)18(19,20)11-3-5-12(6-4-11)25-14-8-22-9-16-13(14)7-15(26-16)17(24)21-2;1-20-15(22)13-6-11-12(7-21-8-14(11)26-13)25-10-4-2-9(3-5-10)17(18,19)16(23)24;1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10;1-3-5-9-7-6-8-4-2;1-2;;;/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,26,28);3-9H,1-2H3,(H,21,24);2-8H,1H3,(H,20,22)(H,23,24);2-8H,1H3,(H,17,19);3-7H2,1-2H3;2H,1H3;;;/q;;;;;;;+1;-1.
What are the key properties of CID 157250939?
CID 157250939 has a molecular weight of 1844.56 g/mol, XLogP of 14.21, 32 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157250939 is sourced from PubChem (CID 157250939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).