9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid

C16H23N3O3S — CID 134078691

IUPAC9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESCCN1CC(C(=O)O)CN2CCN(C(=O)c3ccsc3)CC2C1
InChIInChI=1S/C16H23N3O3S/c1-2-17-7-13(16(21)22)8-18-4-5-19(10-14(18)9-17)15(20)12-3-6-23-11-12/h3,6,11,13-14H,2,4-5,7-10H2,1H3,(H,21,22)
InChIKeyYUMYCRXKVNJGDK-UHFFFAOYSA-N
MW337.45 g/mol
LogP0.91
Rot. Bonds3

About 9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid

9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (PubChem CID 134078691) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.

Molecular Properties

Compound Name9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
PubChem CID134078691
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESCCN1CC(C(=O)O)CN2CCN(C(=O)c3ccsc3)CC2C1
InChIInChI=1S/C16H23N3O3S/c1-2-17-7-13(16(21)22)8-18-4-5-19(10-14(18)9-17)15(20)12-3-6-23-11-12/h3,6,11,13-14H,2,4-5,7-10H2,1H3,(H,21,22)
InChIKeyYUMYCRXKVNJGDK-UHFFFAOYSA-N
XLogP0.91
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid with MolForge

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Related Compounds

(3R)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 30044914
ethyl 4-[(3R)-1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 42286032
1-[1-(thiophene-3-carbonyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121153785
9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 134073652
9-propan-2-yl-2-(thiophen-3-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 131658515
[(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone
CID 97386272
[4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 128997602
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 70732293
(6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide
CID 124951956
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391
2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 54873740
(4-phenylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 110695891

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The IUPAC name of 9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (CID 134078691) is 9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.
What is the SMILES notation for 9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The canonical SMILES for 9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is CCN1CC(C(=O)O)CN2CCN(C(=O)c3ccsc3)CC2C1.
What is the InChIKey of 9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The InChIKey is YUMYCRXKVNJGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-2-17-7-13(16(21)22)8-18-4-5-19(10-14(18)9-17)15(20)12-3-6-23-11-12/h3,6,11,13-14H,2,4-5,7-10H2,1H3,(H,21,22).
What are the key properties of 9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid has a molecular weight of 337.45 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2-(thiophene-3-carbonyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is sourced from PubChem (CID 134078691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).