N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide

C24H21FN4O4S2 — CID 51041143

IUPACN-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)N=S(C)(C)=O)sc34)cc2)c1
InChIInChI=1S/C24H21FN4O4S2/c1-14-4-9-17(25)18(12-14)28-24(31)27-15-5-7-16(8-6-15)33-20-10-11-26-19-13-21(34-22(19)20)23(30)29-35(2,3)32/h4-13H,1-3H3,(H2,27,28,31)
InChIKeyXTOVUMYKKLAELQ-UHFFFAOYSA-N
MW512.59 g/mol
LogP6.05
Rot. Bonds5

About N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide

N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 51041143) has the molecular formula C24H21FN4O4S2 and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID51041143
Molecular FormulaC24H21FN4O4S2
Molecular Weight512.59 g/mol
Exact Mass512.10
IUPAC NameN-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)N=S(C)(C)=O)sc34)cc2)c1
InChIInChI=1S/C24H21FN4O4S2/c1-14-4-9-17(25)18(12-14)28-24(31)27-15-5-7-16(8-6-15)33-20-10-11-26-19-13-21(34-22(19)20)23(30)29-35(2,3)32/h4-13H,1-3H3,(H2,27,28,31)
InChIKeyXTOVUMYKKLAELQ-UHFFFAOYSA-N
XLogP6.05
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (CID 51041143) is N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)N=S(C)(C)=O)sc34)cc2)c1.
What is the InChIKey of N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is XTOVUMYKKLAELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S2/c1-14-4-9-17(25)18(12-14)28-24(31)27-15-5-7-16(8-6-15)33-20-10-11-26-19-13-21(34-22(19)20)23(30)29-35(2,3)32/h4-13H,1-3H3,(H2,27,28,31).
What are the key properties of N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 51041143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).