benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate

C27H24FN3O5S — CID 155457951

IUPACbenzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCc1c(F)cnc2cc(C(=O)NC[C@@H](NC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)sc12
InChIInChI=1S/C27H24FN3O5S/c1-17-20(28)13-29-21-12-23(37-24(17)21)25(32)30-14-22(26(33)35-15-18-8-4-2-5-9-18)31-27(34)36-16-19-10-6-3-7-11-19/h2-13,22H,14-16H2,1H3,(H,30,32)(H,31,34)/t22-/m1/s1
InChIKeyRABKVHAPHHZCCX-JOCHJYFZSA-N
MW521.57 g/mol
LogP4.51
Rot. Bonds9

About benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate

benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 155457951) has the molecular formula C27H24FN3O5S and a molecular weight of 521.57 g/mol. Its IUPAC name is benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID155457951
Molecular FormulaC27H24FN3O5S
Molecular Weight521.57 g/mol
Exact Mass521.14
IUPAC Namebenzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCc1c(F)cnc2cc(C(=O)NC[C@@H](NC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)sc12
InChIInChI=1S/C27H24FN3O5S/c1-17-20(28)13-29-21-12-23(37-24(17)21)25(32)30-14-22(26(33)35-15-18-8-4-2-5-9-18)31-27(34)36-16-19-10-6-3-7-11-19/h2-13,22H,14-16H2,1H3,(H,30,32)(H,31,34)/t22-/m1/s1
InChIKeyRABKVHAPHHZCCX-JOCHJYFZSA-N
XLogP4.51
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate (CID 155457951) is benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate is Cc1c(F)cnc2cc(C(=O)NC[C@@H](NC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)sc12.
What is the InChIKey of benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is RABKVHAPHHZCCX-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H24FN3O5S/c1-17-20(28)13-29-21-12-23(37-24(17)21)25(32)30-14-22(26(33)35-15-18-8-4-2-5-9-18)31-27(34)36-16-19-10-6-3-7-11-19/h2-13,22H,14-16H2,1H3,(H,30,32)(H,31,34)/t22-/m1/s1.
What are the key properties of benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate?
benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 521.57 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-[(6-fluoro-7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 155457951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).