6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid

C39H34F2N2O4S — CID 143611942

IUPAC6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESC=CC(F)(F)Oc1cccc(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4Cc4cccc(OC)c4)ccc3n2)c1
InChIInChI=1S/C39H34F2N2O4S/c1-3-39(40,41)47-30-14-8-12-26(21-30)31-17-15-27-20-28(16-18-32(27)42-31)36-35(25-10-5-4-6-11-25)37-33(22-34(48-37)38(44)45)43(36)23-24-9-7-13-29(19-24)46-2/h3,7-9,12-22,25H,1,4-6,10-11,23H2,2H3,(H,44,45)
InChIKeyQDLUIRWQXQVYDV-UHFFFAOYSA-N
MW664.77 g/mol
LogP10.55
Rot. Bonds10

About 6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 143611942) has the molecular formula C39H34F2N2O4S and a molecular weight of 664.77 g/mol. Its IUPAC name is 6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID143611942
Molecular FormulaC39H34F2N2O4S
Molecular Weight664.77 g/mol
Exact Mass664.22
IUPAC Name6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESC=CC(F)(F)Oc1cccc(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4Cc4cccc(OC)c4)ccc3n2)c1
InChIInChI=1S/C39H34F2N2O4S/c1-3-39(40,41)47-30-14-8-12-26(21-30)31-17-15-27-20-28(16-18-32(27)42-31)36-35(25-10-5-4-6-11-25)37-33(22-34(48-37)38(44)45)43(36)23-24-9-7-13-29(19-24)46-2/h3,7-9,12-22,25H,1,4-6,10-11,23H2,2H3,(H,44,45)
InChIKeyQDLUIRWQXQVYDV-UHFFFAOYSA-N
XLogP10.55
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 143611942) is 6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid is C=CC(F)(F)Oc1cccc(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4Cc4cccc(OC)c4)ccc3n2)c1.
What is the InChIKey of 6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is QDLUIRWQXQVYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F2N2O4S/c1-3-39(40,41)47-30-14-8-12-26(21-30)31-17-15-27-20-28(16-18-32(27)42-31)36-35(25-10-5-4-6-11-25)37-33(22-34(48-37)38(44)45)43(36)23-24-9-7-13-29(19-24)46-2/h3,7-9,12-22,25H,1,4-6,10-11,23H2,2H3,(H,44,45).
What are the key properties of 6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 664.77 g/mol, XLogP of 10.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 143611942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).