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

C30H35FN2O2S — CID 4041277

IUPACN-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C30H35FN2O2S/c1-5-6-16-32(29(35)22-8-7-9-24(31)19-22)20-27(34)33-17-14-26-25(15-18-36-26)28(33)21-10-12-23(13-11-21)30(2,3)4/h7-13,15,18-19,28H,5-6,14,16-17,20H2,1-4H3
InChIKeyIDEOOFRFIUSKKA-UHFFFAOYSA-N
MW506.69 g/mol
LogP6.60
Rot. Bonds7

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

N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide (PubChem CID 4041277) has the molecular formula C30H35FN2O2S and a molecular weight of 506.69 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide
PubChem CID4041277
Molecular FormulaC30H35FN2O2S
Molecular Weight506.69 g/mol
Exact Mass506.24
IUPAC NameN-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C30H35FN2O2S/c1-5-6-16-32(29(35)22-8-7-9-24(31)19-22)20-27(34)33-17-14-26-25(15-18-36-26)28(33)21-10-12-23(13-11-21)30(2,3)4/h7-13,15,18-19,28H,5-6,14,16-17,20H2,1-4H3
InChIKeyIDEOOFRFIUSKKA-UHFFFAOYSA-N
XLogP6.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
CID 3252663
3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 3989266
3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3548966
N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 3683707
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-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4007971
N-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide
CID 4013992
3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 4001066
N-butyl-3,5-dichloro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide
CID 4261618
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 4985803
N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 92950212

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide?
The IUPAC name of N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide (CID 4041277) is N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide?
The InChIKey is IDEOOFRFIUSKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O2S/c1-5-6-16-32(29(35)22-8-7-9-24(31)19-22)20-27(34)33-17-14-26-25(15-18-36-26)28(33)21-10-12-23(13-11-21)30(2,3)4/h7-13,15,18-19,28H,5-6,14,16-17,20H2,1-4H3.
What are the key properties of N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide?
N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide has a molecular weight of 506.69 g/mol, XLogP of 6.60, 7 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-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide is sourced from PubChem (CID 4041277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).