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

C25H23Cl2FN2O2S — CID 5168222

IUPAC3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H23Cl2FN2O2S/c1-15(2)30(25(32)17-5-8-20(26)21(27)13-17)14-23(31)29-11-9-22-19(10-12-33-22)24(29)16-3-6-18(28)7-4-16/h3-8,10,12-13,15,24H,9,11,14H2,1-2H3
InChIKeyJNFGYPKCCUMZBP-UHFFFAOYSA-N
MW505.44 g/mol
LogP6.22
Rot. Bonds5

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

3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 5168222) has the molecular formula C25H23Cl2FN2O2S and a molecular weight of 505.44 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID5168222
Molecular FormulaC25H23Cl2FN2O2S
Molecular Weight505.44 g/mol
Exact Mass504.08
IUPAC Name3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H23Cl2FN2O2S/c1-15(2)30(25(32)17-5-8-20(26)21(27)13-17)14-23(31)29-11-9-22-19(10-12-33-22)24(29)16-3-6-18(28)7-4-16/h3-8,10,12-13,15,24H,9,11,14H2,1-2H3
InChIKeyJNFGYPKCCUMZBP-UHFFFAOYSA-N
XLogP6.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide with MolForge

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Related Compounds

3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4000333
N-butan-2-yl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5115460
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 4688316
N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 5138361
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 4673699
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide
CID 3974981
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 3598410
1-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-propan-2-ylurea
CID 7238383
N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 7265461
3,4-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 5227727
N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
CID 3666557
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 3366246

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 5168222) is 3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is JNFGYPKCCUMZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O2S/c1-15(2)30(25(32)17-5-8-20(26)21(27)13-17)14-23(31)29-11-9-22-19(10-12-33-22)24(29)16-3-6-18(28)7-4-16/h3-8,10,12-13,15,24H,9,11,14H2,1-2H3.
What are the key properties of 3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 505.44 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 5168222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).