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Methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate

C31H34FNO7S — CID 158856357

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)CC3(C(=O)OC)CCCC3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C31H34FNO7S/c1-4-26(35)28-24-15-23(19-7-8-19)25(16-27(24)40-29(28)20-9-11-21(32)12-10-20)33(41(3,37)38)18-22(34)17-31(30(36)39-2)13-5-6-14-31/h9-12,15-16,19H,4-8,13-14,17-18H2,1-3H3
InChIKeyNHWZUWQRNKDNEG-UHFFFAOYSA-N
MW583.68 g/mol
LogP6.17
Rot. Bonds11

About Methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate

Methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate (PubChem CID 158856357) has the molecular formula C31H34FNO7S and a molecular weight of 583.68 g/mol. Its IUPAC name is methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound NameMethyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate
PubChem CID158856357
Molecular FormulaC31H34FNO7S
Molecular Weight583.68 g/mol
Exact Mass583.20
IUPAC Namemethyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)CC3(C(=O)OC)CCCC3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C31H34FNO7S/c1-4-26(35)28-24-15-23(19-7-8-19)25(16-27(24)40-29(28)20-9-11-21(32)12-10-20)33(41(3,37)38)18-22(34)17-31(30(36)39-2)13-5-6-14-31/h9-12,15-16,19H,4-8,13-14,17-18H2,1-3H3
InChIKeyNHWZUWQRNKDNEG-UHFFFAOYSA-N
XLogP6.17
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate?
The IUPAC name of Methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate (CID 158856357) is methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate.
What is the SMILES notation for Methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate?
The canonical SMILES for Methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)CC3(C(=O)OC)CCCC3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of Methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate?
The InChIKey is NHWZUWQRNKDNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO7S/c1-4-26(35)28-24-15-23(19-7-8-19)25(16-27(24)40-29(28)20-9-11-21(32)12-10-20)33(41(3,37)38)18-22(34)17-31(30(36)39-2)13-5-6-14-31/h9-12,15-16,19H,4-8,13-14,17-18H2,1-3H3.
What are the key properties of Methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate?
Methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate has a molecular weight of 583.68 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 158856357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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