2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid

C18H11Cl2FN2O3S — CID 57423651

IUPAC2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1sc(-c2ccc(F)cc2)cc1C(=O)O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H11Cl2FN2O3S/c19-12-2-1-3-13(20)15(12)22-18(26)23-16-11(17(24)25)8-14(27-16)9-4-6-10(21)7-5-9/h1-8H,(H,24,25)(H2,22,23,26)
InChIKeyTZIVCSLNBTVWTD-UHFFFAOYSA-N
MW425.27 g/mol
LogP6.20
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid

2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid (PubChem CID 57423651) has the molecular formula C18H11Cl2FN2O3S and a molecular weight of 425.27 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid
PubChem CID57423651
Molecular FormulaC18H11Cl2FN2O3S
Molecular Weight425.27 g/mol
Exact Mass423.99
IUPAC Name2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1sc(-c2ccc(F)cc2)cc1C(=O)O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H11Cl2FN2O3S/c19-12-2-1-3-13(20)15(12)22-18(26)23-16-11(17(24)25)8-14(27-16)9-4-6-10(21)7-5-9/h1-8H,(H,24,25)(H2,22,23,26)
InChIKeyTZIVCSLNBTVWTD-UHFFFAOYSA-N
XLogP6.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.27
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid (CID 57423651) is 2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid is O=C(Nc1sc(-c2ccc(F)cc2)cc1C(=O)O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid?
The InChIKey is TZIVCSLNBTVWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2FN2O3S/c19-12-2-1-3-13(20)15(12)22-18(26)23-16-11(17(24)25)8-14(27-16)9-4-6-10(21)7-5-9/h1-8H,(H,24,25)(H2,22,23,26).
What are the key properties of 2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid?
2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid has a molecular weight of 425.27 g/mol, XLogP of 6.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 57423651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).