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

C33H33FN2O2S — CID 3627127

IUPACN-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33FN2O2S/c1-2-3-20-35(33(38)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25)23-30(37)36-21-18-29-28(19-22-39-29)32(36)26-14-16-27(34)17-15-26/h4-17,19,22,31-32H,2-3,18,20-21,23H2,1H3
InChIKeyVVPZYFWANKPZGQ-UHFFFAOYSA-N
MW540.70 g/mol
LogP6.82
Rot. Bonds9

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

N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide (PubChem CID 3627127) has the molecular formula C33H33FN2O2S and a molecular weight of 540.70 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide
PubChem CID3627127
Molecular FormulaC33H33FN2O2S
Molecular Weight540.70 g/mol
Exact Mass540.22
IUPAC NameN-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33FN2O2S/c1-2-3-20-35(33(38)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25)23-30(37)36-21-18-29-28(19-22-39-29)32(36)26-14-16-27(34)17-15-26/h4-17,19,22,31-32H,2-3,18,20-21,23H2,1H3
InChIKeyVVPZYFWANKPZGQ-UHFFFAOYSA-N
XLogP6.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide?
The IUPAC name of N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide (CID 3627127) is N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide?
The InChIKey is VVPZYFWANKPZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O2S/c1-2-3-20-35(33(38)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25)23-30(37)36-21-18-29-28(19-22-39-29)32(36)26-14-16-27(34)17-15-26/h4-17,19,22,31-32H,2-3,18,20-21,23H2,1H3.
What are the key properties of N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide?
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide has a molecular weight of 540.70 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide is sourced from PubChem (CID 3627127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).