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

C30H35FN2O2S — CID 4544001

IUPACN,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(F)cc2)C(C)(C)C)cc1
InChIInChI=1S/C30H35FN2O2S/c1-29(2,3)22-11-7-21(8-12-22)28(35)33(30(4,5)6)19-26(34)32-17-15-25-24(16-18-36-25)27(32)20-9-13-23(31)14-10-20/h7-14,16,18,27H,15,17,19H2,1-6H3
InChIKeyWVBQCSWIAZQOJD-UHFFFAOYSA-N
MW506.69 g/mol
LogP6.60
Rot. Bonds4

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

N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 4544001) has the molecular formula C30H35FN2O2S and a molecular weight of 506.69 g/mol. Its IUPAC name is N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
PubChem CID4544001
Molecular FormulaC30H35FN2O2S
Molecular Weight506.69 g/mol
Exact Mass506.24
IUPAC NameN,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(F)cc2)C(C)(C)C)cc1
InChIInChI=1S/C30H35FN2O2S/c1-29(2,3)22-11-7-21(8-12-22)28(35)33(30(4,5)6)19-26(34)32-17-15-25-24(16-18-36-25)27(32)20-9-13-23(31)14-10-20/h7-14,16,18,27H,15,17,19H2,1-6H3
InChIKeyWVBQCSWIAZQOJD-UHFFFAOYSA-N
XLogP6.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3482698
N,4-ditert-butyl-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93110864
N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 5014784
N-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxybenzamide
CID 42664985
N-butan-2-yl-4-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 4553900
N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]naphthalene-2-carboxamide
CID 5033394
(E)-N-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 6176852
N-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 3289592
tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7356618
4-bromo-N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4578775
N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 92515847
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

Frequently Asked Questions

What is the IUPAC name of N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 4544001) is N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is CC(C)(C)c1ccc(C(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(F)cc2)C(C)(C)C)cc1.
What is the InChIKey of N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is WVBQCSWIAZQOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O2S/c1-29(2,3)22-11-7-21(8-12-22)28(35)33(30(4,5)6)19-26(34)32-17-15-25-24(16-18-36-25)27(32)20-9-13-23(31)14-10-20/h7-14,16,18,27H,15,17,19H2,1-6H3.
What are the key properties of N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 506.69 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-ditert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 4544001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).