N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide

C17H17FN4O3S — CID 139091116

IUPACN-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide
SMILESN#CC1=C(N)S[C@H](C(=O)NC(=O)N2CCOCC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O3S/c18-11-3-1-10(2-4-11)13-12(9-19)15(20)26-14(13)16(23)21-17(24)22-5-7-25-8-6-22/h1-4,13-14H,5-8,20H2,(H,21,23,24)/t13-,14-/m0/s1
InChIKeyJAOGMBFTVIOVGJ-KBPBESRZSA-N
MW376.41 g/mol
LogP1.29
Rot. Bonds2

About N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide

N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide (PubChem CID 139091116) has the molecular formula C17H17FN4O3S and a molecular weight of 376.41 g/mol. Its IUPAC name is N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide
PubChem CID139091116
Molecular FormulaC17H17FN4O3S
Molecular Weight376.41 g/mol
Exact Mass376.10
IUPAC NameN-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide
SMILESN#CC1=C(N)S[C@H](C(=O)NC(=O)N2CCOCC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O3S/c18-11-3-1-10(2-4-11)13-12(9-19)15(20)26-14(13)16(23)21-17(24)22-5-7-25-8-6-22/h1-4,13-14H,5-8,20H2,(H,21,23,24)/t13-,14-/m0/s1
InChIKeyJAOGMBFTVIOVGJ-KBPBESRZSA-N
XLogP1.29
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide (CID 139091116) is N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide is N#CC1=C(N)S[C@H](C(=O)NC(=O)N2CCOCC2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide?
The InChIKey is JAOGMBFTVIOVGJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H17FN4O3S/c18-11-3-1-10(2-4-11)13-12(9-19)15(20)26-14(13)16(23)21-17(24)22-5-7-25-8-6-22/h1-4,13-14H,5-8,20H2,(H,21,23,24)/t13-,14-/m0/s1.
What are the key properties of N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide?
N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide has a molecular weight of 376.41 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide is sourced from PubChem (CID 139091116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).