4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid

C24H29FN2O5S — CID 70840542

IUPAC4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNC(=O)C1CC=C(C2CC2)S1)c1ccc(OC2CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C24H29FN2O5S/c25-19-13-17(32-16-5-3-15(4-6-16)24(30)31)7-8-18(19)22(28)26-11-12-27-23(29)21-10-9-20(33-21)14-1-2-14/h7-9,13-16,21H,1-6,10-12H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyBQKXPQIQCXRMMX-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.49
Rot. Bonds9

About 4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid

4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid (PubChem CID 70840542) has the molecular formula C24H29FN2O5S and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
PubChem CID70840542
Molecular FormulaC24H29FN2O5S
Molecular Weight476.57 g/mol
Exact Mass476.18
IUPAC Name4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNC(=O)C1CC=C(C2CC2)S1)c1ccc(OC2CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C24H29FN2O5S/c25-19-13-17(32-16-5-3-15(4-6-16)24(30)31)7-8-18(19)22(28)26-11-12-27-23(29)21-10-9-20(33-21)14-1-2-14/h7-9,13-16,21H,1-6,10-12H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyBQKXPQIQCXRMMX-UHFFFAOYSA-N
XLogP3.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.49
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-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 70840596
4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840516
4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840586
4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 161438065
4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid
CID 70840652
4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 152853395
4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840634
4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840643
4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid
CID 158179242
4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 160709675
N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108542400
4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid
CID 159483050

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid (CID 70840542) is 4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid is O=C(NCCNC(=O)C1CC=C(C2CC2)S1)c1ccc(OC2CCC(C(=O)O)CC2)cc1F.
What is the InChIKey of 4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is BQKXPQIQCXRMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5S/c25-19-13-17(32-16-5-3-15(4-6-16)24(30)31)7-8-18(19)22(28)26-11-12-27-23(29)21-10-9-20(33-21)14-1-2-14/h7-9,13-16,21H,1-6,10-12H2,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?
4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70840542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).