4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid

C34H39ClFN3O6S — CID 66592145

IUPAC4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
SMILESCOC1CCCN1C(OC1CCC(C(=O)O)CC1)(C(=O)Cc1cc(Cl)c(NC(=O)c2csc3ccccc23)cc1F)N1CCCC1
InChIInChI=1S/C34H39ClFN3O6S/c1-44-31-9-6-16-39(31)34(38-14-4-5-15-38,45-23-12-10-21(11-13-23)33(42)43)30(40)18-22-17-26(35)28(19-27(22)36)37-32(41)25-20-46-29-8-3-2-7-24(25)29/h2-3,7-8,17,19-21,23,31H,4-6,9-16,18H2,1H3,(H,37,41)(H,42,43)
InChIKeyBARCCRTVXSFCGJ-UHFFFAOYSA-N
MW672.22 g/mol
LogP6.54
Rot. Bonds11

About 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid

4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid (PubChem CID 66592145) has the molecular formula C34H39ClFN3O6S and a molecular weight of 672.22 g/mol. Its IUPAC name is 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
PubChem CID66592145
Molecular FormulaC34H39ClFN3O6S
Molecular Weight672.22 g/mol
Exact Mass671.22
IUPAC Name4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
SMILESCOC1CCCN1C(OC1CCC(C(=O)O)CC1)(C(=O)Cc1cc(Cl)c(NC(=O)c2csc3ccccc23)cc1F)N1CCCC1
InChIInChI=1S/C34H39ClFN3O6S/c1-44-31-9-6-16-39(31)34(38-14-4-5-15-38,45-23-12-10-21(11-13-23)33(42)43)30(40)18-22-17-26(35)28(19-27(22)36)37-32(41)25-20-46-29-8-3-2-7-24(25)29/h2-3,7-8,17,19-21,23,31H,4-6,9-16,18H2,1H3,(H,37,41)(H,42,43)
InChIKeyBARCCRTVXSFCGJ-UHFFFAOYSA-N
XLogP6.54
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.22
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid (CID 66592145) is 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid is COC1CCCN1C(OC1CCC(C(=O)O)CC1)(C(=O)Cc1cc(Cl)c(NC(=O)c2csc3ccccc23)cc1F)N1CCCC1.
What is the InChIKey of 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
The InChIKey is BARCCRTVXSFCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClFN3O6S/c1-44-31-9-6-16-39(31)34(38-14-4-5-15-38,45-23-12-10-21(11-13-23)33(42)43)30(40)18-22-17-26(35)28(19-27(22)36)37-32(41)25-20-46-29-8-3-2-7-24(25)29/h2-3,7-8,17,19-21,23,31H,4-6,9-16,18H2,1H3,(H,37,41)(H,42,43).
What are the key properties of 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid has a molecular weight of 672.22 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66592145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).