tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate

C13H13FN3O3S+ — CID 176919442

IUPACtert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1sc2c(F)c[n+](O)cc2c1C#N
InChIInChI=1S/C13H12FN3O3S/c1-13(2,3)20-12(18)16-11-7(4-15)8-5-17(19)6-9(14)10(8)21-11/h5-6H,1-3H3,(H-,16,18,19)/p+1
InChIKeyADNFICNSCJMZHY-UHFFFAOYSA-O
MW310.33 g/mol
LogP2.78
Rot. Bonds1

About tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate

tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate (PubChem CID 176919442) has the molecular formula C13H13FN3O3S+ and a molecular weight of 310.33 g/mol. Its IUPAC name is tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate
PubChem CID176919442
Molecular FormulaC13H13FN3O3S+
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Nametert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1sc2c(F)c[n+](O)cc2c1C#N
InChIInChI=1S/C13H12FN3O3S/c1-13(2,3)20-12(18)16-11-7(4-15)8-5-17(19)6-9(14)10(8)21-11/h5-6H,1-3H3,(H-,16,18,19)/p+1
InChIKeyADNFICNSCJMZHY-UHFFFAOYSA-O
XLogP2.78
TPSA86.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl)carbamic acid
CID 170165248
tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166535489
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate
CID 170967699
tert-butyl 2-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate
CID 176727507
tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate
CID 162422240
tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
CID 172868672
tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate
CID 176975621
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
ethyl N-(7-bromo-3-cyanothieno[3,2-c]pyridin-2-yl)carbamate
CID 171568049
tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate
CID 175996872
tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 166165351

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate?
The IUPAC name of tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate (CID 176919442) is tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate is CC(C)(C)OC(=O)Nc1sc2c(F)c[n+](O)cc2c1C#N.
What is the InChIKey of tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate?
The InChIKey is ADNFICNSCJMZHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12FN3O3S/c1-13(2,3)20-12(18)16-11-7(4-15)8-5-17(19)6-9(14)10(8)21-11/h5-6H,1-3H3,(H-,16,18,19)/p+1.
What are the key properties of tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate?
tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate has a molecular weight of 310.33 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate is sourced from PubChem (CID 176919442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).