N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide

C21H18FNO2S — CID 154837226

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide
SMILESO=C(NCC1OCCc2ccccc21)c1sccc1-c1ccc(F)cc1
InChIInChI=1S/C21H18FNO2S/c22-16-7-5-15(6-8-16)18-10-12-26-20(18)21(24)23-13-19-17-4-2-1-3-14(17)9-11-25-19/h1-8,10,12,19H,9,11,13H2,(H,23,24)
InChIKeyKUVBLPNGRACFKM-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.60
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide (PubChem CID 154837226) has the molecular formula C21H18FNO2S and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide
PubChem CID154837226
Molecular FormulaC21H18FNO2S
Molecular Weight367.45 g/mol
Exact Mass367.10
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide
SMILESO=C(NCC1OCCc2ccccc21)c1sccc1-c1ccc(F)cc1
InChIInChI=1S/C21H18FNO2S/c22-16-7-5-15(6-8-16)18-10-12-26-20(18)21(24)23-13-19-17-4-2-1-3-14(17)9-11-25-19/h1-8,10,12,19H,9,11,13H2,(H,23,24)
InChIKeyKUVBLPNGRACFKM-UHFFFAOYSA-N
XLogP4.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide (CID 154837226) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide is O=C(NCC1OCCc2ccccc21)c1sccc1-c1ccc(F)cc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide?
The InChIKey is KUVBLPNGRACFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO2S/c22-16-7-5-15(6-8-16)18-10-12-26-20(18)21(24)23-13-19-17-4-2-1-3-14(17)9-11-25-19/h1-8,10,12,19H,9,11,13H2,(H,23,24).
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 154837226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).