4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid

C18H12F2N2O2S — CID 70961674

IUPAC4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NC1=CC(F)=CC(F)C1)c1ccsc12
InChIInChI=1S/C18H12F2N2O2S/c19-10-6-11(20)8-12(7-10)21-17-14-3-4-25-16(14)13-2-1-9(18(23)24)5-15(13)22-17/h1-7,11H,8H2,(H,21,22)(H,23,24)
InChIKeyBKBURRXFAJUEDU-UHFFFAOYSA-N
MW358.37 g/mol
LogP5.04
Rot. Bonds3

About 4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid

4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid (PubChem CID 70961674) has the molecular formula C18H12F2N2O2S and a molecular weight of 358.37 g/mol. Its IUPAC name is 4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid
PubChem CID70961674
Molecular FormulaC18H12F2N2O2S
Molecular Weight358.37 g/mol
Exact Mass358.06
IUPAC Name4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NC1=CC(F)=CC(F)C1)c1ccsc12
InChIInChI=1S/C18H12F2N2O2S/c19-10-6-11(20)8-12(7-10)21-17-14-3-4-25-16(14)13-2-1-9(18(23)24)5-15(13)22-17/h1-7,11H,8H2,(H,21,22)(H,23,24)
InChIKeyBKBURRXFAJUEDU-UHFFFAOYSA-N
XLogP5.04
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.37
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid?
The IUPAC name of 4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid (CID 70961674) is 4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid.
What is the SMILES notation for 4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid?
The canonical SMILES for 4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NC1=CC(F)=CC(F)C1)c1ccsc12.
What is the InChIKey of 4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid?
The InChIKey is BKBURRXFAJUEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O2S/c19-10-6-11(20)8-12(7-10)21-17-14-3-4-25-16(14)13-2-1-9(18(23)24)5-15(13)22-17/h1-7,11H,8H2,(H,21,22)(H,23,24).
What are the key properties of 4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid?
4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid has a molecular weight of 358.37 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorocyclohexa-1,3-dien-1-yl)amino]thieno[3,2-c]quinoline-7-carboxylic acid is sourced from PubChem (CID 70961674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).