ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate

C23H24FN3O3S — CID 90440149

IUPACethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)s1
InChIInChI=1S/C23H24FN3O3S/c1-2-30-23(29)20-8-7-19(31-20)14-4-3-13(18(24)11-14)9-17(12-25)27-22(28)21-15-5-6-16(10-15)26-21/h3-4,7-8,11,15-17,21,26H,2,5-6,9-10H2,1H3,(H,27,28)/t15-,16+,17-,21-/m0/s1
InChIKeyUYZWDKFSNQPGHZ-DLRJPAPCSA-N
MW441.53 g/mol
LogP3.42
Rot. Bonds7

About ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate

ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate (PubChem CID 90440149) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate
PubChem CID90440149
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Nameethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)s1
InChIInChI=1S/C23H24FN3O3S/c1-2-30-23(29)20-8-7-19(31-20)14-4-3-13(18(24)11-14)9-17(12-25)27-22(28)21-15-5-6-16(10-15)26-21/h3-4,7-8,11,15-17,21,26H,2,5-6,9-10H2,1H3,(H,27,28)/t15-,16+,17-,21-/m0/s1
InChIKeyUYZWDKFSNQPGHZ-DLRJPAPCSA-N
XLogP3.42
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate (CID 90440149) is ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)s1.
What is the InChIKey of ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate?
The InChIKey is UYZWDKFSNQPGHZ-DLRJPAPCSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-2-30-23(29)20-8-7-19(31-20)14-4-3-13(18(24)11-14)9-17(12-25)27-22(28)21-15-5-6-16(10-15)26-21/h3-4,7-8,11,15-17,21,26H,2,5-6,9-10H2,1H3,(H,27,28)/t15-,16+,17-,21-/m0/s1.
What are the key properties of ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate?
ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate is sourced from PubChem (CID 90440149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).