4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid

C25H26F2N2O5S — CID 70840652

IUPAC4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNC(=O)C1Cc2ccccc2S1)c1cc(F)c(OC2CCC(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C25H26F2N2O5S/c26-18-11-16(12-19(27)22(18)34-17-7-5-14(6-8-17)25(32)33)23(30)28-9-10-29-24(31)21-13-15-3-1-2-4-20(15)35-21/h1-4,11-12,14,17,21H,5-10,13H2,(H,28,30)(H,29,31)(H,32,33)
InChIKeyPKSRLZGNSIMRNN-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.55
Rot. Bonds8

About 4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid

4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid (PubChem CID 70840652) has the molecular formula C25H26F2N2O5S and a molecular weight of 504.56 g/mol. Its IUPAC name is 4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid
PubChem CID70840652
Molecular FormulaC25H26F2N2O5S
Molecular Weight504.56 g/mol
Exact Mass504.15
IUPAC Name4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNC(=O)C1Cc2ccccc2S1)c1cc(F)c(OC2CCC(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C25H26F2N2O5S/c26-18-11-16(12-19(27)22(18)34-17-7-5-14(6-8-17)25(32)33)23(30)28-9-10-29-24(31)21-13-15-3-1-2-4-20(15)35-21/h1-4,11-12,14,17,21H,5-10,13H2,(H,28,30)(H,29,31)(H,32,33)
InChIKeyPKSRLZGNSIMRNN-UHFFFAOYSA-N
XLogP3.55
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840634
4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 162216330
N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51311123
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 70840596
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309548
4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840586
4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840643
N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214512
cyclopropyl(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 130171257
N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 112725710

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid (CID 70840652) is 4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid is O=C(NCCNC(=O)C1Cc2ccccc2S1)c1cc(F)c(OC2CCC(C(=O)O)CC2)c(F)c1.
What is the InChIKey of 4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is PKSRLZGNSIMRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O5S/c26-18-11-16(12-19(27)22(18)34-17-7-5-14(6-8-17)25(32)33)23(30)28-9-10-29-24(31)21-13-15-3-1-2-4-20(15)35-21/h1-4,11-12,14,17,21H,5-10,13H2,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid?
4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 504.56 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70840652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).