(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C22H20F2N4OS2 — CID 126557118

IUPAC(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)s3)ccc1F)N=C(N)S2
InChIInChI=1S/C22H20F2N4OS2/c1-21(18-10-22(18,19(29)28(2)3)31-20(26)27-21)14-8-12(4-6-15(14)23)9-16(24)17-7-5-13(11-25)30-17/h4-9,18H,10H2,1-3H3,(H2,26,27)/b16-9-/t18-,21+,22-/m0/s1
InChIKeyKADCOBWPLLZJEJ-LLYJTOGPSA-N
MW458.56 g/mol
LogP4.35
Rot. Bonds4

About (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 126557118) has the molecular formula C22H20F2N4OS2 and a molecular weight of 458.56 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID126557118
Molecular FormulaC22H20F2N4OS2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)s3)ccc1F)N=C(N)S2
InChIInChI=1S/C22H20F2N4OS2/c1-21(18-10-22(18,19(29)28(2)3)31-20(26)27-21)14-8-12(4-6-15(14)23)9-16(24)17-7-5-13(11-25)30-17/h4-9,18H,10H2,1-3H3,(H2,26,27)/b16-9-/t18-,21+,22-/m0/s1
InChIKeyKADCOBWPLLZJEJ-LLYJTOGPSA-N
XLogP4.35
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide with MolForge

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Related Compounds

US10246429, Example 172
CID 126557104
US10246429, Example 186
CID 126557184
US10246429, Example 168
CID 126557486
US10246429, Example 208
CID 126558776
US10889581, Example 129
CID 135141704
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile
CID 25002892
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 59262281
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile
CID 59386695
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile
CID 59386795
5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 59386848
5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile
CID 59386869
3-[5-[(4S)-2-amino-5-[3-(4-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59386957

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 126557118) is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.
What is the SMILES notation for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The canonical SMILES for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)s3)ccc1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is KADCOBWPLLZJEJ-LLYJTOGPSA-N. The full InChI is InChI=1S/C22H20F2N4OS2/c1-21(18-10-22(18,19(29)28(2)3)31-20(26)27-21)14-8-12(4-6-15(14)23)9-16(24)17-7-5-13(11-25)30-17/h4-9,18H,10H2,1-3H3,(H2,26,27)/b16-9-/t18-,21+,22-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyanothiophen-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 126557118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).