8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one

C12H16N2O2S — CID 23554832

IUPAC8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(CC(C)=O)CCc2ccsc21
InChIInChI=1S/C12H16N2O2S/c1-8(15)7-14-5-3-9-4-6-17-11(9)10(13-2)12(14)16/h4,6,10,13H,3,5,7H2,1-2H3
InChIKeySKYQOEMZITWODP-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.98
Rot. Bonds3

About 8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one

8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (PubChem CID 23554832) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
PubChem CID23554832
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(CC(C)=O)CCc2ccsc21
InChIInChI=1S/C12H16N2O2S/c1-8(15)7-14-5-3-9-4-6-17-11(9)10(13-2)12(14)16/h4,6,10,13H,3,5,7H2,1-2H3
InChIKeySKYQOEMZITWODP-UHFFFAOYSA-N
XLogP0.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-Cyclohexyl-2-[cyclopropyl-(2-thiophen-2-yl-acetyl)-amino]-2-(3-methyl-thiophen-2-yl)-acetamide
CID 652619
2-acetamido-N-benzyl-2-thiophen-2-ylacetamide
CID 14212838
2-acetamido-N-benzyl-2-thiophen-3-ylacetamide
CID 14522752
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]cyclopentanecarboxamide
CID 24234478
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2-phenylacetamide
CID 25651755
2-amino-N-benzyl-2-thiophen-2-ylacetamide
CID 60167998
N-butyl-2-methyl-1-(3-methylthiophene-2-carbonyl)piperidine-2-carboxamide
CID 46943689
N-[2-(dimethylamino)-2-(3-thienyl)ethyl](2-thienyl)acetamide
CID 16931140
N1-(2-(azepan-1-yl)-2-(thiophen-3-yl)ethyl)-N2-(thiophen-2-ylmethyl)oxalamide
CID 16932556
3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
CID 45360953
3-[(2S,5aS,8aR)-6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 45361017
2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide
CID 46943470

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (CID 23554832) is 8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is CNC1C(=O)N(CC(C)=O)CCc2ccsc21.
What is the InChIKey of 8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The InChIKey is SKYQOEMZITWODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(15)7-14-5-3-9-4-6-17-11(9)10(13-2)12(14)16/h4,6,10,13H,3,5,7H2,1-2H3.
What are the key properties of 8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one has a molecular weight of 252.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is sourced from PubChem (CID 23554832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).