tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate

C26H24FN3O3S2 — CID 168792583

IUPACtert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate
SMILESCSc1cnc2sc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3NC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C26H24FN3O3S2/c1-26(2,3)33-25(32)30-20-10-7-16(15-5-8-18(27)9-6-15)12-21(20)29-23(31)22-13-17-11-19(34-4)14-28-24(17)35-22/h5-14H,1-4H3,(H,29,31)(H,30,32)
InChIKeyRILCMTKTXGPBNQ-UHFFFAOYSA-N
MW509.63 g/mol
LogP7.42
Rot. Bonds5

About tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate

tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate (PubChem CID 168792583) has the molecular formula C26H24FN3O3S2 and a molecular weight of 509.63 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate
PubChem CID168792583
Molecular FormulaC26H24FN3O3S2
Molecular Weight509.63 g/mol
Exact Mass509.12
IUPAC Nametert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate
SMILESCSc1cnc2sc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3NC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C26H24FN3O3S2/c1-26(2,3)33-25(32)30-20-10-7-16(15-5-8-18(27)9-6-15)12-21(20)29-23(31)22-13-17-11-19(34-4)14-28-24(17)35-22/h5-14H,1-4H3,(H,29,31)(H,30,32)
InChIKeyRILCMTKTXGPBNQ-UHFFFAOYSA-N
XLogP7.42
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561
tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
CID 168792665
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
CID 59160872
tert-butyl N-[4-(4-fluorophenyl)-2-[[4-[(4-methyl-3-pyridinyl)sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792622
tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate
CID 170184889
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate
CID 86588072
tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
CID 86588044
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate
CID 168792638
tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 68694547
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
CID 167736245

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate (CID 168792583) is tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate is CSc1cnc2sc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3NC(=O)OC(C)(C)C)cc2c1.
What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate?
The InChIKey is RILCMTKTXGPBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S2/c1-26(2,3)33-25(32)30-20-10-7-16(15-5-8-18(27)9-6-15)12-21(20)29-23(31)22-13-17-11-19(34-4)14-28-24(17)35-22/h5-14H,1-4H3,(H,29,31)(H,30,32).
What are the key properties of tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate?
tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate has a molecular weight of 509.63 g/mol, XLogP of 7.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate is sourced from PubChem (CID 168792583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).