3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

C27H27FN2O3S2 — CID 87310424

IUPAC3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(Sc2ccccc2F)CC1C1CCCCC1
InChIInChI=1S/C27H27FN2O3S2/c28-20-13-7-8-14-23(20)35-29-16-22(18-9-3-1-4-10-18)30(25(31)17-29)21-15-24(34-26(21)27(32)33)19-11-5-2-6-12-19/h2,5-8,11-15,18,22H,1,3-4,9-10,16-17H2,(H,32,33)
InChIKeyOTYOPALKTMYFDT-UHFFFAOYSA-N
MW510.66 g/mol
LogP6.56
Rot. Bonds6

About 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 87310424) has the molecular formula C27H27FN2O3S2 and a molecular weight of 510.66 g/mol. Its IUPAC name is 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID87310424
Molecular FormulaC27H27FN2O3S2
Molecular Weight510.66 g/mol
Exact Mass510.14
IUPAC Name3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(Sc2ccccc2F)CC1C1CCCCC1
InChIInChI=1S/C27H27FN2O3S2/c28-20-13-7-8-14-23(20)35-29-16-22(18-9-3-1-4-10-18)30(25(31)17-29)21-15-24(34-26(21)27(32)33)19-11-5-2-6-12-19/h2,5-8,11-15,18,22H,1,3-4,9-10,16-17H2,(H,32,33)
InChIKeyOTYOPALKTMYFDT-UHFFFAOYSA-N
XLogP6.56
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid
CID 87310425
3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 66684717
3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 86684770
3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 118292168
3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 66684667
3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 56644998
5-(4-chlorophenyl)-3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]thiophene-2-carboxylic acid
CID 56645611
3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 67208718
3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 66683950
3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 56645400
3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 71235957
5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid
CID 67208630

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 87310424) is 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(Sc2ccccc2F)CC1C1CCCCC1.
What is the InChIKey of 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is OTYOPALKTMYFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3S2/c28-20-13-7-8-14-23(20)35-29-16-22(18-9-3-1-4-10-18)30(25(31)17-29)21-15-24(34-26(21)27(32)33)19-11-5-2-6-12-19/h2,5-8,11-15,18,22H,1,3-4,9-10,16-17H2,(H,32,33).
What are the key properties of 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 510.66 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 87310424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).