4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C23H26FNO4S — CID 138671633

IUPAC4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1c(Cc2ccc(F)cc2)sc2c1CCOC2
InChIInChI=1S/C23H26FNO4S/c24-17-7-3-14(4-8-17)11-19-21(18-9-10-29-13-20(18)30-19)22(26)25-12-15-1-5-16(6-2-15)23(27)28/h3-4,7-8,15-16H,1-2,5-6,9-13H2,(H,25,26)(H,27,28)
InChIKeyKMIWRSUGMHLKAW-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.17
Rot. Bonds6

About 4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 138671633) has the molecular formula C23H26FNO4S and a molecular weight of 431.53 g/mol. Its IUPAC name is 4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID138671633
Molecular FormulaC23H26FNO4S
Molecular Weight431.53 g/mol
Exact Mass431.16
IUPAC Name4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1c(Cc2ccc(F)cc2)sc2c1CCOC2
InChIInChI=1S/C23H26FNO4S/c24-17-7-3-14(4-8-17)11-19-21(18-9-10-29-13-20(18)30-19)22(26)25-12-15-1-5-16(6-2-15)23(27)28/h3-4,7-8,15-16H,1-2,5-6,9-13H2,(H,25,26)(H,27,28)
InChIKeyKMIWRSUGMHLKAW-UHFFFAOYSA-N
XLogP4.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 138670561
CID 138670561
4-[(1S)-1-[[2-[(4-chlorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138671614
4-[1-[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 156073540
4-[(1S)-1-[[2-[(4-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 156073557
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670556
4-[(1S)-1-[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670563
4-[(1R)-1-[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670564
4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670951
4-[(1S)-1-[[2-[(3-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670961
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670964
4-[(1S)-1-[[2-[(3-chlorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670968
4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid
CID 138671595

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 138671633) is 4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)c1c(Cc2ccc(F)cc2)sc2c1CCOC2.
What is the InChIKey of 4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KMIWRSUGMHLKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO4S/c24-17-7-3-14(4-8-17)11-19-21(18-9-10-29-13-20(18)30-19)22(26)25-12-15-1-5-16(6-2-15)23(27)28/h3-4,7-8,15-16H,1-2,5-6,9-13H2,(H,25,26)(H,27,28).
What are the key properties of 4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138671633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).