N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide

C33H33FN2O2S — CID 3671177

IUPACN-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide
SMILESCC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33FN2O2S/c1-23(2)21-35(33(38)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25)22-30(37)36-19-17-29-28(18-20-39-29)32(36)26-13-15-27(34)16-14-26/h3-16,18,20,23,31-32H,17,19,21-22H2,1-2H3
InChIKeyQYFDGJMOWGWHSG-UHFFFAOYSA-N
MW540.70 g/mol
LogP6.68
Rot. Bonds8

About N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide

N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide (PubChem CID 3671177) has the molecular formula C33H33FN2O2S and a molecular weight of 540.70 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide
PubChem CID3671177
Molecular FormulaC33H33FN2O2S
Molecular Weight540.70 g/mol
Exact Mass540.22
IUPAC NameN-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide
SMILESCC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33FN2O2S/c1-23(2)21-35(33(38)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25)22-30(37)36-19-17-29-28(18-20-39-29)32(36)26-13-15-27(34)16-14-26/h3-16,18,20,23,31-32H,17,19,21-22H2,1-2H3
InChIKeyQYFDGJMOWGWHSG-UHFFFAOYSA-N
XLogP6.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide (CID 3671177) is N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide is CC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide?
The InChIKey is QYFDGJMOWGWHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O2S/c1-23(2)21-35(33(38)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25)22-30(37)36-19-17-29-28(18-20-39-29)32(36)26-13-15-27(34)16-14-26/h3-16,18,20,23,31-32H,17,19,21-22H2,1-2H3.
What are the key properties of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide?
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide has a molecular weight of 540.70 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide is sourced from PubChem (CID 3671177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).