1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone

C22H30N2OS — CID 3430392

IUPAC1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone
SMILESCCCNCC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30N2OS/c1-5-12-23-15-20(25)24-13-10-19-18(11-14-26-19)21(24)16-6-8-17(9-7-16)22(2,3)4/h6-9,11,14,21,23H,5,10,12-13,15H2,1-4H3
InChIKeyWQYFTNZBAQJYDQ-UHFFFAOYSA-N
MW370.56 g/mol
LogP4.52
Rot. Bonds5

About 1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone

1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone (PubChem CID 3430392) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone
PubChem CID3430392
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC Name1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone
SMILESCCCNCC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30N2OS/c1-5-12-23-15-20(25)24-13-10-19-18(11-14-26-19)21(24)16-6-8-17(9-7-16)22(2,3)4/h6-9,11,14,21,23H,5,10,12-13,15H2,1-4H3
InChIKeyWQYFTNZBAQJYDQ-UHFFFAOYSA-N
XLogP4.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone
CID 7249091
1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methylpropylamino)ethanone
CID 3644317
2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 811400
2-(2-methoxyethylamino)-1-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7495269
2-(tert-butylamino)-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7283208
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
2-(3-ethoxypropylamino)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 42773661
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
1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone
CID 3390312
2-(tert-butylamino)-1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 4222304
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
1-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(pentylamino)ethanone
CID 7360793

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone?
The IUPAC name of 1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone (CID 3430392) is 1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone is CCCNCC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone?
The InChIKey is WQYFTNZBAQJYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2OS/c1-5-12-23-15-20(25)24-13-10-19-18(11-14-26-19)21(24)16-6-8-17(9-7-16)22(2,3)4/h6-9,11,14,21,23H,5,10,12-13,15H2,1-4H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone?
1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone has a molecular weight of 370.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone is sourced from PubChem (CID 3430392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).