3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

C16H19BrN2OS2 — CID 51121760

IUPAC3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESCN(CCC(=O)N1CCc2sccc2C1)Cc1cc(Br)cs1
InChIInChI=1S/C16H19BrN2OS2/c1-18(10-14-8-13(17)11-22-14)5-3-16(20)19-6-2-15-12(9-19)4-7-21-15/h4,7-8,11H,2-3,5-6,9-10H2,1H3
InChIKeyWHSHNMKKHUTHRT-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.98
Rot. Bonds5

About 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (PubChem CID 51121760) has the molecular formula C16H19BrN2OS2 and a molecular weight of 399.38 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
PubChem CID51121760
Molecular FormulaC16H19BrN2OS2
Molecular Weight399.38 g/mol
Exact Mass398.01
IUPAC Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESCN(CCC(=O)N1CCc2sccc2C1)Cc1cc(Br)cs1
InChIInChI=1S/C16H19BrN2OS2/c1-18(10-14-8-13(17)11-22-14)5-3-16(20)19-6-2-15-12(9-19)4-7-21-15/h4,7-8,11H,2-3,5-6,9-10H2,1H3
InChIKeyWHSHNMKKHUTHRT-UHFFFAOYSA-N
XLogP3.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
CID 47064392
2-bromo-3-methyl-1-(4H,5H,6H,7H-thieno(3,2-c)pyridin-5-yl)butan-1-one
CID 24693767
(4-Bromothiophen-2-yl)(4-(thiophen-3-yl)piperidin-1-yl)methanone
CID 71807072
1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)propan-1-one
CID 60708784
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-1-methylpyrrolidin-2-one
CID 45812199
N,N-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide
CID 102556019
N-[(4-bromothiophen-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 56170174
(E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 17495628
1-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-methyl-2-phenylsulfanylpropan-1-one
CID 11681250
3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 46214411
1-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 130695199
1-[(4Z)-2-methyl-4-(2-methylthiophen-3-ylidene)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 170149802

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (CID 51121760) is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is CN(CCC(=O)N1CCc2sccc2C1)Cc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The InChIKey is WHSHNMKKHUTHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS2/c1-18(10-14-8-13(17)11-22-14)5-3-16(20)19-6-2-15-12(9-19)4-7-21-15/h4,7-8,11H,2-3,5-6,9-10H2,1H3.
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one has a molecular weight of 399.38 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 51121760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).