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

C26H24Cl2FN3O4S — CID 58994735

IUPAC(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid
SMILESO=C(Nc1cc(-c2ccc(F)cc2)sc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C26H24Cl2FN3O4S/c27-17-7-4-8-18(28)22(17)32-26(36)30-19-13-20(14-9-11-16(29)12-10-14)37-23(19)24(33)31-21(25(34)35)15-5-2-1-3-6-15/h4,7-13,15,21H,1-3,5-6H2,(H,31,33)(H,34,35)(H2,30,32,36)/t21-/m0/s1
InChIKeyQDFONBJOTSCAPB-NRFANRHFSA-N
MW564.47 g/mol
LogP7.27
Rot. Bonds7

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

(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid (PubChem CID 58994735) has the molecular formula C26H24Cl2FN3O4S and a molecular weight of 564.47 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid
PubChem CID58994735
Molecular FormulaC26H24Cl2FN3O4S
Molecular Weight564.47 g/mol
Exact Mass563.08
IUPAC Name(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid
SMILESO=C(Nc1cc(-c2ccc(F)cc2)sc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C26H24Cl2FN3O4S/c27-17-7-4-8-18(28)22(17)32-26(36)30-19-13-20(14-9-11-16(29)12-10-14)37-23(19)24(33)31-21(25(34)35)15-5-2-1-3-6-15/h4,7-13,15,21H,1-3,5-6H2,(H,31,33)(H,34,35)(H2,30,32,36)/t21-/m0/s1
InChIKeyQDFONBJOTSCAPB-NRFANRHFSA-N
XLogP7.27
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid (CID 58994735) is (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid is O=C(Nc1cc(-c2ccc(F)cc2)sc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid?
The InChIKey is QDFONBJOTSCAPB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24Cl2FN3O4S/c27-17-7-4-8-18(28)22(17)32-26(36)30-19-13-20(14-9-11-16(29)12-10-14)37-23(19)24(33)31-21(25(34)35)15-5-2-1-3-6-15/h4,7-13,15,21H,1-3,5-6H2,(H,31,33)(H,34,35)(H2,30,32,36)/t21-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[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 7.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 58994735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).