3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid

C24H28N2O7S — CID 155577963

IUPAC3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid
SMILESO=C(O)CCC1(O)CCCc2oc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc21
InChIInChI=1S/C24H28N2O7S/c27-20(28)9-11-24(30)10-3-8-19-18(24)13-21(33-19)34(31,32)26-23(29)25-22-16-6-1-4-14(16)12-15-5-2-7-17(15)22/h12-13,30H,1-11H2,(H,27,28)(H2,25,26,29)
InChIKeyFUPZVHMSRZBIEE-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.16
Rot. Bonds6

About 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid

3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid (PubChem CID 155577963) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid
PubChem CID155577963
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Name3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid
SMILESO=C(O)CCC1(O)CCCc2oc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc21
InChIInChI=1S/C24H28N2O7S/c27-20(28)9-11-24(30)10-3-8-19-18(24)13-21(33-19)34(31,32)26-23(29)25-22-16-6-1-4-14(16)12-15-5-2-7-17(15)22/h12-13,30H,1-11H2,(H,27,28)(H2,25,26,29)
InChIKeyFUPZVHMSRZBIEE-UHFFFAOYSA-N
XLogP3.16
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea
CID 155577891
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea
CID 155578059
1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 134247768
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
CID 166496178
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
CID 155578007
1-(4,6-dimethylpyrimidin-5-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076553
2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 167613231
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-pyrimidin-5-ylsulfonylurea
CID 137404275
1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen
CID 142529671
4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
CID 142529569
1-[[4-(bromomethyl)furan-2-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 170717815
5-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylfuran-3-carboxylic acid
CID 170717716

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid?
The IUPAC name of 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid (CID 155577963) is 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid is O=C(O)CCC1(O)CCCc2oc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc21.
What is the InChIKey of 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid?
The InChIKey is FUPZVHMSRZBIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7S/c27-20(28)9-11-24(30)10-3-8-19-18(24)13-21(33-19)34(31,32)26-23(29)25-22-16-6-1-4-14(16)12-15-5-2-7-17(15)22/h12-13,30H,1-11H2,(H,27,28)(H2,25,26,29).
What are the key properties of 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid?
3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid has a molecular weight of 488.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid is sourced from PubChem (CID 155577963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).