tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate

C18H20F2N2O3S — CID 172582441

IUPACtert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate
SMILESCc1ccc2c(NC(=O)OC(C)(C)C)c(C(=O)C3CC(F)(F)C3)sc2n1
InChIInChI=1S/C18H20F2N2O3S/c1-9-5-6-11-12(22-16(24)25-17(2,3)4)14(26-15(11)21-9)13(23)10-7-18(19,20)8-10/h5-6,10H,7-8H2,1-4H3,(H,22,24)
InChIKeyNRNHBKADRCSKPU-UHFFFAOYSA-N
MW382.43 g/mol
LogP5.18
Rot. Bonds3

About tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate

tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate (PubChem CID 172582441) has the molecular formula C18H20F2N2O3S and a molecular weight of 382.43 g/mol. Its IUPAC name is tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate
PubChem CID172582441
Molecular FormulaC18H20F2N2O3S
Molecular Weight382.43 g/mol
Exact Mass382.12
IUPAC Nametert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate
SMILESCc1ccc2c(NC(=O)OC(C)(C)C)c(C(=O)C3CC(F)(F)C3)sc2n1
InChIInChI=1S/C18H20F2N2O3S/c1-9-5-6-11-12(22-16(24)25-17(2,3)4)14(26-15(11)21-9)13(23)10-7-18(19,20)8-10/h5-6,10H,7-8H2,1-4H3,(H,22,24)
InChIKeyNRNHBKADRCSKPU-UHFFFAOYSA-N
XLogP5.18
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(3,3-difluorocyclobutyl)-3-fluoropyrazolo[5,4-b]pyridin-6-yl]carbamate
CID 176899055
tert-butyl N-(2,4-dimethylthiophen-3-yl)carbamate;ethane
CID 155737680
N-(2-bromo-6-methyl-3-pyridinyl)-3,3-difluorocyclobutane-1-carboxamide
CID 163387189
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid
CID 46941677
tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate
CID 59279665
tert-butyl N-[4-methyl-2,5-di(propan-2-yl)thiophen-3-yl]carbamate
CID 155390204
tert-butyl N-[2-[(2,6-dimethyl-3-pyridinyl)oxy]ethyl]carbamate;ethane
CID 142077539
tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate
CID 168743235
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[5-(cyclohexanecarbonyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]carbamate
CID 23144478
6-methyl-3-(methylamino)-N-propylthieno[2,3-b]pyridine-2-carboxamide
CID 177260744
tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate
CID 142528421

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate (CID 172582441) is tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate is Cc1ccc2c(NC(=O)OC(C)(C)C)c(C(=O)C3CC(F)(F)C3)sc2n1.
What is the InChIKey of tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate?
The InChIKey is NRNHBKADRCSKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O3S/c1-9-5-6-11-12(22-16(24)25-17(2,3)4)14(26-15(11)21-9)13(23)10-7-18(19,20)8-10/h5-6,10H,7-8H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate?
tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate has a molecular weight of 382.43 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate is sourced from PubChem (CID 172582441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).