tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate

C20H22N4O4S — CID 164524836

IUPACtert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CNc2c([N+](=O)[O-])cnc3sccc23)cc1
InChIInChI=1S/C20H22N4O4S/c1-20(2,3)28-19(25)23-11-14-6-4-13(5-7-14)10-21-17-15-8-9-29-18(15)22-12-16(17)24(26)27/h4-9,12H,10-11H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyWFQIDOOGQRACNG-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.84
Rot. Bonds6

About tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate (PubChem CID 164524836) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate
PubChem CID164524836
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Nametert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CNc2c([N+](=O)[O-])cnc3sccc23)cc1
InChIInChI=1S/C20H22N4O4S/c1-20(2,3)28-19(25)23-11-14-6-4-13(5-7-14)10-21-17-15-8-9-29-18(15)22-12-16(17)24(26)27/h4-9,12H,10-11H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyWFQIDOOGQRACNG-UHFFFAOYSA-N
XLogP4.84
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 149091574
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CID 174249930
tert-butyl N-[[4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]phenyl]methyl]carbamate
CID 164524704
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tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
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tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene
CID 90805824
tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate
CID 141280470
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine
CID 138112469
2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate
CID 9090996
tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate
CID 58970688

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate (CID 164524836) is tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CNc2c([N+](=O)[O-])cnc3sccc23)cc1.
What is the InChIKey of tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate?
The InChIKey is WFQIDOOGQRACNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-20(2,3)28-19(25)23-11-14-6-4-13(5-7-14)10-21-17-15-8-9-29-18(15)22-12-16(17)24(26)27/h4-9,12H,10-11H2,1-3H3,(H,21,22)(H,23,25).
What are the key properties of tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate has a molecular weight of 414.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 164524836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).