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

C26H24Cl2FN3O4S — CID 69436384

IUPAC2-[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc(-c2ccc(F)cc2)sc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C26H24Cl2FN3O4S/c27-19-7-4-8-20(28)23(19)30-26(36)31-24-18(13-21(37-24)15-9-11-16(29)12-10-15)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)
InChIKeyPINGGTACCHVCSE-UHFFFAOYSA-N
MW564.47 g/mol
LogP7.36
Rot. Bonds7

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

2-[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]acetic acid (PubChem CID 69436384) has the molecular formula C26H24Cl2FN3O4S and a molecular weight of 564.47 g/mol. Its IUPAC name is 2-[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]acetic acid
PubChem CID69436384
Molecular FormulaC26H24Cl2FN3O4S
Molecular Weight564.47 g/mol
Exact Mass563.08
IUPAC Name2-[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc(-c2ccc(F)cc2)sc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C26H24Cl2FN3O4S/c27-19-7-4-8-20(28)23(19)30-26(36)31-24-18(13-21(37-24)15-9-11-16(29)12-10-15)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)
InChIKeyPINGGTACCHVCSE-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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]acetic acid (CID 69436384) is 2-[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]acetic acid is O=C(O)CN(C(=O)c1cc(-c2ccc(F)cc2)sc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]acetic acid?
The InChIKey is PINGGTACCHVCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FN3O4S/c27-19-7-4-8-20(28)23(19)30-26(36)31-24-18(13-21(37-24)15-9-11-16(29)12-10-15)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-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]acetic acid?
2-[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-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-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 69436384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).