tert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate

C41H39F2N5O7S — CID 139520474

IUPACtert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
SMILESCCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN(CCOC)C(=O)OC(C)(C)C)cn4)sc23)c(F)c1
InChIInChI=1S/C41H39F2N5O7S/c1-6-53-33-16-18-48(28-11-8-26(42)9-12-28)39(50)36(33)38(49)46-27-10-14-32(29(43)21-27)54-34-15-17-44-31-22-35(56-37(31)34)30-13-7-25(23-45-30)24-47(19-20-52-5)40(51)55-41(2,3)4/h7-18,21-23H,6,19-20,24H2,1-5H3,(H,46,49)
InChIKeyWYTGPUFDTMRMGN-UHFFFAOYSA-N
MW783.85 g/mol
LogP8.61
Rot. Bonds13

About tert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 139520474) has the molecular formula C41H39F2N5O7S and a molecular weight of 783.85 g/mol. Its IUPAC name is tert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
PubChem CID139520474
Molecular FormulaC41H39F2N5O7S
Molecular Weight783.85 g/mol
Exact Mass783.25
IUPAC Nametert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
SMILESCCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN(CCOC)C(=O)OC(C)(C)C)cn4)sc23)c(F)c1
InChIInChI=1S/C41H39F2N5O7S/c1-6-53-33-16-18-48(28-11-8-26(42)9-12-28)39(50)36(33)38(49)46-27-10-14-32(29(43)21-27)54-34-15-17-44-31-22-35(56-37(31)34)30-13-7-25(23-45-30)24-47(19-20-52-5)40(51)55-41(2,3)4/h7-18,21-23H,6,19-20,24H2,1-5H3,(H,46,49)
InChIKeyWYTGPUFDTMRMGN-UHFFFAOYSA-N
XLogP8.61
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.85
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (CID 139520474) is tert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN(CCOC)C(=O)OC(C)(C)C)cn4)sc23)c(F)c1.
What is the InChIKey of tert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is WYTGPUFDTMRMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F2N5O7S/c1-6-53-33-16-18-48(28-11-8-26(42)9-12-28)39(50)36(33)38(49)46-27-10-14-32(29(43)21-27)54-34-15-17-44-31-22-35(56-37(31)34)30-13-7-25(23-45-30)24-47(19-20-52-5)40(51)55-41(2,3)4/h7-18,21-23H,6,19-20,24H2,1-5H3,(H,46,49).
What are the key properties of tert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 783.85 g/mol, XLogP of 8.61, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[7-[4-[[4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 139520474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).