(1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C28H26FNO4S — CID 58438934

IUPAC(1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2C[C@H]4C[C@@]4(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C28H26FNO4S/c1-17-23(19-5-3-2-4-6-19)10-22(35-17)15-33-21-8-25(29)24-7-18(14-34-26(24)9-21)12-30-13-20-11-28(20,16-30)27(31)32/h2-10,20H,11-16H2,1H3,(H,31,32)/t20-,28-/m1/s1
InChIKeyLRZNDGUXCNECPI-PIIWDFAUSA-N
MW491.58 g/mol
LogP5.62
Rot. Bonds7

About (1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 58438934) has the molecular formula C28H26FNO4S and a molecular weight of 491.58 g/mol. Its IUPAC name is (1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID58438934
Molecular FormulaC28H26FNO4S
Molecular Weight491.58 g/mol
Exact Mass491.16
IUPAC Name(1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2C[C@H]4C[C@@]4(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C28H26FNO4S/c1-17-23(19-5-3-2-4-6-19)10-22(35-17)15-33-21-8-25(29)24-7-18(14-34-26(24)9-21)12-30-13-20-11-28(20,16-30)27(31)32/h2-10,20H,11-16H2,1H3,(H,31,32)/t20-,28-/m1/s1
InChIKeyLRZNDGUXCNECPI-PIIWDFAUSA-N
XLogP5.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 58438934) is (1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is Cc1sc(COc2cc(F)c3c(c2)OCC(CN2C[C@H]4C[C@@]4(C(=O)O)C2)=C3)cc1-c1ccccc1.
What is the InChIKey of (1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is LRZNDGUXCNECPI-PIIWDFAUSA-N. The full InChI is InChI=1S/C28H26FNO4S/c1-17-23(19-5-3-2-4-6-19)10-22(35-17)15-33-21-8-25(29)24-7-18(14-34-26(24)9-21)12-30-13-20-11-28(20,16-30)27(31)32/h2-10,20H,11-16H2,1H3,(H,31,32)/t20-,28-/m1/s1.
What are the key properties of (1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 491.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 58438934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).