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

C30H33FN2O2S — CID 4236910

IUPACN-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(F)cc2)C2CC2)cc1
InChIInChI=1S/C30H33FN2O2S/c1-2-3-4-5-21-6-8-23(9-7-21)30(35)33(25-14-15-25)20-28(34)32-18-16-27-26(17-19-36-27)29(32)22-10-12-24(31)13-11-22/h6-13,17,19,25,29H,2-5,14-16,18,20H2,1H3
InChIKeyZQMPXAMYRYGYLJ-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.40
Rot. Bonds9

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

N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide (PubChem CID 4236910) has the molecular formula C30H33FN2O2S and a molecular weight of 504.67 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide
PubChem CID4236910
Molecular FormulaC30H33FN2O2S
Molecular Weight504.67 g/mol
Exact Mass504.22
IUPAC NameN-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(F)cc2)C2CC2)cc1
InChIInChI=1S/C30H33FN2O2S/c1-2-3-4-5-21-6-8-23(9-7-21)30(35)33(25-14-15-25)20-28(34)32-18-16-27-26(17-19-36-27)29(32)22-10-12-24(31)13-11-22/h6-13,17,19,25,29H,2-5,14-16,18,20H2,1H3
InChIKeyZQMPXAMYRYGYLJ-UHFFFAOYSA-N
XLogP6.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93110817
N-cyclopropyl-4-hexyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3978580
N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 5125005
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
CID 3626774
N-butyl-4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5034422
N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide
CID 4544921
N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide
CID 3896430
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylhexanamide
CID 3915347
1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pentan-1-one
CID 7226296
N,4-dibutyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4987649
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide
CID 3626772
N-cyclopropyl-4-methoxy-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4573840

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide?
The IUPAC name of N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide (CID 4236910) is N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide.
What is the SMILES notation for N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide?
The canonical SMILES for N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(F)cc2)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide?
The InChIKey is ZQMPXAMYRYGYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O2S/c1-2-3-4-5-21-6-8-23(9-7-21)30(35)33(25-14-15-25)20-28(34)32-18-16-27-26(17-19-36-27)29(32)22-10-12-24(31)13-11-22/h6-13,17,19,25,29H,2-5,14-16,18,20H2,1H3.
What are the key properties of N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide?
N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide has a molecular weight of 504.67 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-pentylbenzamide is sourced from PubChem (CID 4236910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).