benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

C27H24FN3O5S — CID 155570699

IUPACbenzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(CNC(=O)c1cc2nccc(CF)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H24FN3O5S/c28-14-20-11-12-29-21-13-23(37-24(20)21)25(32)30-15-22(26(33)35-16-18-7-3-1-4-8-18)31-27(34)36-17-19-9-5-2-6-10-19/h1-13,22H,14-17H2,(H,30,32)(H,31,34)
InChIKeyAUKJXCLHVWDCBC-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.53
Rot. Bonds10

About benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 155570699) has the molecular formula C27H24FN3O5S and a molecular weight of 521.57 g/mol. Its IUPAC name is benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID155570699
Molecular FormulaC27H24FN3O5S
Molecular Weight521.57 g/mol
Exact Mass521.14
IUPAC Namebenzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(CNC(=O)c1cc2nccc(CF)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H24FN3O5S/c28-14-20-11-12-29-21-13-23(37-24(20)21)25(32)30-15-22(26(33)35-16-18-7-3-1-4-8-18)31-27(34)36-17-19-9-5-2-6-10-19/h1-13,22H,14-17H2,(H,30,32)(H,31,34)
InChIKeyAUKJXCLHVWDCBC-UHFFFAOYSA-N
XLogP4.53
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (CID 155570699) is benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is O=C(NC(CNC(=O)c1cc2nccc(CF)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is AUKJXCLHVWDCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5S/c28-14-20-11-12-29-21-13-23(37-24(20)21)25(32)30-15-22(26(33)35-16-18-7-3-1-4-8-18)31-27(34)36-17-19-9-5-2-6-10-19/h1-13,22H,14-17H2,(H,30,32)(H,31,34).
What are the key properties of benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 521.57 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 155570699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).