methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate

C34H31FN4O6S — CID 58207631

IUPACmethyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(N)=O)c5)cc4F)c3s2)nc1)C(=O)OC
InChIInChI=1S/C34H31FN4O6S/c1-43-13-12-39(34(42)44-2)20-23-6-8-27(38-19-23)31-18-28-32(46-31)30(10-11-37-28)45-29-9-7-22(17-26(29)35)16-25(40)15-21-4-3-5-24(14-21)33(36)41/h3-11,14,17-19H,12-13,15-16,20H2,1-2H3,(H2,36,41)
InChIKeyLAFVZJOJXATWJK-UHFFFAOYSA-N
MW642.71 g/mol
LogP5.96
Rot. Bonds13

About methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate

methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 58207631) has the molecular formula C34H31FN4O6S and a molecular weight of 642.71 g/mol. Its IUPAC name is methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Namemethyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
PubChem CID58207631
Molecular FormulaC34H31FN4O6S
Molecular Weight642.71 g/mol
Exact Mass642.19
IUPAC Namemethyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(N)=O)c5)cc4F)c3s2)nc1)C(=O)OC
InChIInChI=1S/C34H31FN4O6S/c1-43-13-12-39(34(42)44-2)20-23-6-8-27(38-19-23)31-18-28-32(46-31)30(10-11-37-28)45-29-9-7-22(17-26(29)35)16-25(40)15-21-4-3-5-24(14-21)33(36)41/h3-11,14,17-19H,12-13,15-16,20H2,1-2H3,(H2,36,41)
InChIKeyLAFVZJOJXATWJK-UHFFFAOYSA-N
XLogP5.96
TPSA133.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (CID 58207631) is methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is COCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(N)=O)c5)cc4F)c3s2)nc1)C(=O)OC.
What is the InChIKey of methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is LAFVZJOJXATWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O6S/c1-43-13-12-39(34(42)44-2)20-23-6-8-27(38-19-23)31-18-28-32(46-31)30(10-11-37-28)45-29-9-7-22(17-26(29)35)16-25(40)15-21-4-3-5-24(14-21)33(36)41/h3-11,14,17-19H,12-13,15-16,20H2,1-2H3,(H2,36,41).
What are the key properties of methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?
methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 642.71 g/mol, XLogP of 5.96, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 58207631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).