2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid

C26H24Cl2FN3O4S — CID 69433203

IUPAC2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C26H24Cl2FN3O4S/c27-18-7-4-8-19(28)23(18)31-26(36)30-20-13-21(15-9-11-16(29)12-10-15)37-24(20)25(35)32(14-22(33)34)17-5-2-1-3-6-17/h4,7-13,17H,1-3,5-6,14H2,(H,33,34)(H2,30,31,36)
InChIKeyTVTRDMIUIYGNKH-UHFFFAOYSA-N
MW564.47 g/mol
LogP7.36
Rot. Bonds7

About 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid

2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid (PubChem CID 69433203) has the molecular formula C26H24Cl2FN3O4S and a molecular weight of 564.47 g/mol. Its IUPAC name is 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid
PubChem CID69433203
Molecular FormulaC26H24Cl2FN3O4S
Molecular Weight564.47 g/mol
Exact Mass563.08
IUPAC Name2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C26H24Cl2FN3O4S/c27-18-7-4-8-19(28)23(18)31-26(36)30-20-13-21(15-9-11-16(29)12-10-15)37-24(20)25(35)32(14-22(33)34)17-5-2-1-3-6-17/h4,7-13,17H,1-3,5-6,14H2,(H,33,34)(H2,30,31,36)
InChIKeyTVTRDMIUIYGNKH-UHFFFAOYSA-N
XLogP7.36
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid
CID 58234448
(2S)-cyclohexyl({[3-({[(2,6-dichlorophenyl)amino]carbonyl}amino)-5-(4-fluorophenyl)-2-thienyl]carbonyl}amino)ethanoic acid
CID 58994735
methyl(2S)-cyclohexyl({[3-({[(2,6-dichlorophenyl)amino]carbonyl}amino)-5-(4-fluorophenyl)-2-thienyl]carbonyl}amino)ethanoate
CID 58994773
(2S)-cyclohexyl({[2-({[(2,6-dichlorophenyl)amino]carbonyl}amino)-5-(4-fluoro-2-methylphenyl)-3-thienyl]carbonyl}amino)ethanoic acid
CID 58994869
(2S)-cyclohexyl({[2-({[(2,6-dichlorophenyl)amino]carbonyl}amino)-5-(4-fluorophenyl)-3-thienyl]carbonyl}amino)ethanoic acid
CID 58994898
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]propanoic acid
CID 60210502
(2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]propanoic acid
CID 60210531
(2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]propanoic acid
CID 60210533
5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077214
5-(4-chlorophenyl)-3-[(2-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077915
5-(4-chlorophenyl)-3-[(3-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077991
5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67078026

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid (CID 69433203) is 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid is O=C(O)CN(C(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid?
The InChIKey is TVTRDMIUIYGNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FN3O4S/c27-18-7-4-8-19(28)23(18)31-26(36)30-20-13-21(15-9-11-16(29)12-10-15)37-24(20)25(35)32(14-22(33)34)17-5-2-1-3-6-17/h4,7-13,17H,1-3,5-6,14H2,(H,33,34)(H2,30,31,36).
What are the key properties of 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid?
2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid has a molecular weight of 564.47 g/mol, XLogP of 7.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 69433203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).