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

C28H40N2O2S — CID 3683707

IUPACN-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C28H40N2O2S/c1-8-9-16-29(26(32)28(5,6)7)19-24(31)30-17-14-23-22(15-18-33-23)25(30)20-10-12-21(13-11-20)27(2,3)4/h10-13,15,18,25H,8-9,14,16-17,19H2,1-7H3
InChIKeyUBFUPPFAFYGBOR-UHFFFAOYSA-N
MW468.71 g/mol
LogP6.19
Rot. Bonds6

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

N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide (PubChem CID 3683707) has the molecular formula C28H40N2O2S and a molecular weight of 468.71 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]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
PubChem CID3683707
Molecular FormulaC28H40N2O2S
Molecular Weight468.71 g/mol
Exact Mass468.28
IUPAC NameN-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C28H40N2O2S/c1-8-9-16-29(26(32)28(5,6)7)19-24(31)30-17-14-23-22(15-18-33-23)25(30)20-10-12-21(13-11-20)27(2,3)4/h10-13,15,18,25H,8-9,14,16-17,19H2,1-7H3
InChIKeyUBFUPPFAFYGBOR-UHFFFAOYSA-N
XLogP6.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylpropanamide
CID 7404932
N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethyl-N-propylpropanamide
CID 7399680
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
N-(3-ethoxypropyl)-2,2-dimethyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 3649114
N-butyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 7350054
N-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 7218723
N-(2-methoxyethyl)-2,2-dimethyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 7364620
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-[2-[(4R)-4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 7226502
N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide
CID 7237908
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide
CID 3626772
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 4562824

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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide (CID 3683707) is N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide.
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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)C(C)(C)C.
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]-2,2-dimethylpropanamide?
The InChIKey is UBFUPPFAFYGBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2S/c1-8-9-16-29(26(32)28(5,6)7)19-24(31)30-17-14-23-22(15-18-33-23)25(30)20-10-12-21(13-11-20)27(2,3)4/h10-13,15,18,25H,8-9,14,16-17,19H2,1-7H3.
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]-2,2-dimethylpropanamide?
N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide has a molecular weight of 468.71 g/mol, XLogP of 6.19, 6 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 3683707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).