3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide

C23H21FN2O2S — CID 123338222

IUPAC3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(C)C)c(-c2ccsc2C(N)=O)c1-c1ccc(CC#N)c(F)c1
InChIInChI=1S/C23H21FN2O2S/c1-13(2)16-6-7-19(28-3)20(15-5-4-14(8-10-25)18(24)12-15)21(16)17-9-11-29-22(17)23(26)27/h4-7,9,11-13H,8H2,1-3H3,(H2,26,27)
InChIKeyMMRRNHIGSIPXST-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.52
Rot. Bonds6

About 3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide

3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide (PubChem CID 123338222) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide
PubChem CID123338222
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC Name3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(C)C)c(-c2ccsc2C(N)=O)c1-c1ccc(CC#N)c(F)c1
InChIInChI=1S/C23H21FN2O2S/c1-13(2)16-6-7-19(28-3)20(15-5-4-14(8-10-25)18(24)12-15)21(16)17-9-11-29-22(17)23(26)27/h4-7,9,11-13H,8H2,1-3H3,(H2,26,27)
InChIKeyMMRRNHIGSIPXST-UHFFFAOYSA-N
XLogP5.52
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide?
The IUPAC name of 3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide (CID 123338222) is 3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide is COc1ccc(C(C)C)c(-c2ccsc2C(N)=O)c1-c1ccc(CC#N)c(F)c1.
What is the InChIKey of 3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide?
The InChIKey is MMRRNHIGSIPXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c1-13(2)16-6-7-19(28-3)20(15-5-4-14(8-10-25)18(24)12-15)21(16)17-9-11-29-22(17)23(26)27/h4-7,9,11-13H,8H2,1-3H3,(H2,26,27).
What are the key properties of 3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide?
3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(cyanomethyl)-3-fluorophenyl]-3-methoxy-6-propan-2-ylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 123338222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).