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

C15H20ClN3O4S — CID 133115872

IUPAC(4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(C)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl
InChIInChI=1S/C15H20ClN3O4S/c1-18-5-6-19(13-9-24(21,22)8-12(13)18)15(20)17-10-3-4-14(23-2)11(16)7-10/h3-4,7,12-13H,5-6,8-9H2,1-2H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyNCJXMXNCMXKEBR-QWHCGFSZSA-N
MW373.86 g/mol
LogP1.29
Rot. Bonds2

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

(4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 133115872) has the molecular formula C15H20ClN3O4S and a molecular weight of 373.86 g/mol. Its IUPAC name is (4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID133115872
Molecular FormulaC15H20ClN3O4S
Molecular Weight373.86 g/mol
Exact Mass373.09
IUPAC Name(4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(C)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl
InChIInChI=1S/C15H20ClN3O4S/c1-18-5-6-19(13-9-24(21,22)8-12(13)18)15(20)17-10-3-4-14(23-2)11(16)7-10/h3-4,7,12-13H,5-6,8-9H2,1-2H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyNCJXMXNCMXKEBR-QWHCGFSZSA-N
XLogP1.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859513
1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182045
N-(3-chloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111442952
(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-[(3-chloro-4-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61181705
N'-(3-chloro-4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]oxamide
CID 16886530
N-(3-chloro-4-methoxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108988526
N-(3-chloro-4-methoxyphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110859521
N-(3-chloro-4-methoxyphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968886
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9046130
N-(3-chloro-4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942046
N-(3-chloro-4-methoxyphenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110859529

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 133115872) is (4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is COc1ccc(NC(=O)N2CCN(C)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl.
What is the InChIKey of (4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is NCJXMXNCMXKEBR-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20ClN3O4S/c1-18-5-6-19(13-9-24(21,22)8-12(13)18)15(20)17-10-3-4-14(23-2)11(16)7-10/h3-4,7,12-13H,5-6,8-9H2,1-2H3,(H,17,20)/t12-,13+/m0/s1.
What are the key properties of (4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 373.86 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 133115872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).