1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one

C14H17ClN2O4S2 — CID 70714627

IUPAC1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2sccc2Cl)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H17ClN2O4S2/c1-2-12(18)16-4-5-17(11-8-23(20,21)7-10(11)16)14(19)13-9(15)3-6-22-13/h3,6,10-11H,2,4-5,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyMBNFGWJMWNNNCI-MNOVXSKESA-N
MW376.89 g/mol
LogP1.26
Rot. Bonds2

About 1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one

1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (PubChem CID 70714627) has the molecular formula C14H17ClN2O4S2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
PubChem CID70714627
Molecular FormulaC14H17ClN2O4S2
Molecular Weight376.89 g/mol
Exact Mass376.03
IUPAC Name1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2sccc2Cl)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H17ClN2O4S2/c1-2-12(18)16-4-5-17(11-8-23(20,21)7-10(11)16)14(19)13-9(15)3-6-22-13/h3,6,10-11H,2,4-5,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyMBNFGWJMWNNNCI-MNOVXSKESA-N
XLogP1.26
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(4aR,7aS)-6,6-dioxo-4-(5-propylthiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70716407
1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 70758057
1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70707101
(4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70718628
1-[(4aR,7aS)-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70707372
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chlorothiophen-2-yl)methanone
CID 80640867
1-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-5-phenylpentan-1-one
CID 70762900
(4aS,7aR)-N,N-dimethyl-1-(4-methyl-1,3-thiazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70725763
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 70734684
1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 70709124
methyl 1-(3-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80640905
[2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone
CID 116639344

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (CID 70714627) is 1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2sccc2Cl)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The InChIKey is MBNFGWJMWNNNCI-MNOVXSKESA-N. The full InChI is InChI=1S/C14H17ClN2O4S2/c1-2-12(18)16-4-5-17(11-8-23(20,21)7-10(11)16)14(19)13-9(15)3-6-22-13/h3,6,10-11H,2,4-5,7-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one has a molecular weight of 376.89 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is sourced from PubChem (CID 70714627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).