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

C21H28N2O4S2 — CID 3987984

IUPACN-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C21H28N2O4S2/c1-4-5-12-22(29(3,25)26)15-20(24)23-13-10-19-18(11-14-28-19)21(23)16-6-8-17(27-2)9-7-16/h6-9,11,14,21H,4-5,10,12-13,15H2,1-3H3
InChIKeySLCYSXLBLDAIPQ-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.29
Rot. Bonds8

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

N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 3987984) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide
PubChem CID3987984
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C21H28N2O4S2/c1-4-5-12-22(29(3,25)26)15-20(24)23-13-10-19-18(11-14-28-19)21(23)16-6-8-17(27-2)9-7-16/h6-9,11,14,21H,4-5,10,12-13,15H2,1-3H3
InChIKeySLCYSXLBLDAIPQ-UHFFFAOYSA-N
XLogP3.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]methanesulfonamide
CID 7396559
N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylmethanesulfonamide
CID 7259526
N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide
CID 5159126
1-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one
CID 7265535
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylnaphthalene-1-sulfonamide
CID 3929561
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propylbenzenesulfonamide
CID 3449920
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-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 7238697
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-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide
CID 3624994
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 3284223
N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-sulfonamide
CID 98183042

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide (CID 3987984) is N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is SLCYSXLBLDAIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-4-5-12-22(29(3,25)26)15-20(24)23-13-10-19-18(11-14-28-19)21(23)16-6-8-17(27-2)9-7-16/h6-9,11,14,21H,4-5,10,12-13,15H2,1-3H3.
What are the key properties of N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide?
N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 436.60 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 3987984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).