(4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C16H20ClN3O4S — CID 70718628

IUPAC(4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCCC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H20ClN3O4S/c1-2-15(21)19-7-8-20(14-10-25(23,24)9-13(14)19)16(22)18-12-5-3-11(17)4-6-12/h3-6,13-14H,2,7-10H2,1H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyNWORJLFWPMBGCU-KGLIPLIRSA-N
MW385.87 g/mol
LogP1.59
Rot. Bonds2

About (4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70718628) has the molecular formula C16H20ClN3O4S and a molecular weight of 385.87 g/mol. Its IUPAC name is (4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70718628
Molecular FormulaC16H20ClN3O4S
Molecular Weight385.87 g/mol
Exact Mass385.09
IUPAC Name(4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCCC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H20ClN3O4S/c1-2-15(21)19-7-8-20(14-10-25(23,24)9-13(14)19)16(22)18-12-5-3-11(17)4-6-12/h3-6,13-14H,2,7-10H2,1H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyNWORJLFWPMBGCU-KGLIPLIRSA-N
XLogP1.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Related Compounds

1-N,4-N-bis(4-chlorophenyl)-2-methylpiperazine-1,4-dicarboxamide
CID 4052686
N-(4-chlorophenyl)-4-[3-(dimethylamino)propanoyl]piperazine-1-carboxamide
CID 110422231
N-(4-chlorophenyl)-2-ethylpiperidine-1-carboxamide
CID 3111956
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
N-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50831289
[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate
CID 1260867
(3R,4S)-N-(4-chlorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79411419
1-[(4aS,7aR)-6,6-dioxo-4-pyridin-3-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 133113817
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
5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one
CID 70780776
N-(4-chlorophenyl)-4-propylpiperazin-4-ium-1-carboxamide
CID 9166248
N-(4-chlorophenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
CID 110446851

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (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) is (4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CCC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is NWORJLFWPMBGCU-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20ClN3O4S/c1-2-15(21)19-7-8-20(14-10-25(23,24)9-13(14)19)16(22)18-12-5-3-11(17)4-6-12/h3-6,13-14H,2,7-10H2,1H3,(H,18,22)/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 385.87 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70718628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).