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

C33H33FN2O2S — CID 4034811

IUPACN-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33FN2O2S/c1-3-23(2)36(33(38)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25)22-30(37)35-20-18-29-28(19-21-39-29)32(35)26-14-16-27(34)17-15-26/h4-17,19,21,23,31-32H,3,18,20,22H2,1-2H3
InChIKeyCPXCXPLDMMANTQ-UHFFFAOYSA-N
MW540.70 g/mol
LogP6.82
Rot. Bonds8

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

N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide (PubChem CID 4034811) has the molecular formula C33H33FN2O2S and a molecular weight of 540.70 g/mol. Its IUPAC name is N-butan-2-yl-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-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide
PubChem CID4034811
Molecular FormulaC33H33FN2O2S
Molecular Weight540.70 g/mol
Exact Mass540.22
IUPAC NameN-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33FN2O2S/c1-3-23(2)36(33(38)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25)22-30(37)35-20-18-29-28(19-21-39-29)32(35)26-14-16-27(34)17-15-26/h4-17,19,21,23,31-32H,3,18,20,22H2,1-2H3
InChIKeyCPXCXPLDMMANTQ-UHFFFAOYSA-N
XLogP6.82
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 ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-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-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide (CID 4034811) is N-butan-2-yl-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-butan-2-yl-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-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide?
The InChIKey is CPXCXPLDMMANTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O2S/c1-3-23(2)36(33(38)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25)22-30(37)35-20-18-29-28(19-21-39-29)32(35)26-14-16-27(34)17-15-26/h4-17,19,21,23,31-32H,3,18,20,22H2,1-2H3.
What are the key properties of N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-diphenylacetamide?
N-butan-2-yl-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, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-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 4034811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).