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

C32H29FN6O6S — CID 58236566

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

methyl N-[[6-[7-[4-[(3-carbamoylphenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 58236566) has the molecular formula C32H29FN6O6S and a molecular weight of 644.69 g/mol. Its IUPAC name is methyl N-[[6-[7-[4-[(3-carbamoylphenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

• Compound Name: methyl N-[[6-[7-[4-[(3-carbamoylphenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
• PubChem CID: 58236566
• Molecular Formula: C32H29FN6O6S
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.19
• IUPAC Name: methyl N-[[6-[7-[4-[(3-carbamoylphenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
• SMILES: COCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cccc(C(N)=O)c5)cc4F)c3s2)nc1)C(=O)OC
• InChI: InChI=1S/C32H29FN6O6S/c1-43-13-12-39(32(42)44-2)18-19-6-8-24(36-17-19)28-16-25-29(46-28)27(10-11-35-25)45-26-9-7-22(15-23(26)33)38-31(41)37-21-5-3-4-20(14-21)30(34)40/h3-11,14-17H,12-13,18H2,1-2H3,(H2,34,40)(H2,37,38,41)
• InChIKey: SWYULJAZVKALGU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 158.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[[6-[7-[4-[(3-carbamoylphenyl)carbamoylamino]-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-carbamoylphenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (CID 58236566) is methyl N-[[6-[7-[4-[(3-carbamoylphenyl)carbamoylamino]-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-carbamoylphenyl)carbamoylamino]-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-carbamoylphenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is COCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cccc(C(N)=O)c5)cc4F)c3s2)nc1)C(=O)OC.

What is the InChIKey of methyl N-[[6-[7-[4-[(3-carbamoylphenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

The InChIKey is SWYULJAZVKALGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O6S/c1-43-13-12-39(32(42)44-2)18-19-6-8-24(36-17-19)28-16-25-29(46-28)27(10-11-35-25)45-26-9-7-22(15-23(26)33)38-31(41)37-21-5-3-4-20(14-21)30(34)40/h3-11,14-17H,12-13,18H2,1-2H3,(H2,34,40)(H2,37,38,41).

What are the key properties of methyl N-[[6-[7-[4-[(3-carbamoylphenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

methyl N-[[6-[7-[4-[(3-carbamoylphenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 644.69 g/mol, XLogP of 6.25, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[6-[7-[4-[(3-carbamoylphenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 58236566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).