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

C18H23N3O4S — CID 70738270

IUPAC(4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCc1ccccc1NC(=O)N1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H23N3O4S/c1-12-4-2-3-5-14(12)19-18(23)21-9-8-20(17(22)13-6-7-13)15-10-26(24,25)11-16(15)21/h2-5,13,15-16H,6-11H2,1H3,(H,19,23)/t15-,16+/m1/s1
InChIKeyRZXUUADKCXKBHW-CVEARBPZSA-N
MW377.47 g/mol
LogP1.25
Rot. Bonds2

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

(4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70738270) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70738270
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCc1ccccc1NC(=O)N1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H23N3O4S/c1-12-4-2-3-5-14(12)19-18(23)21-9-8-20(17(22)13-6-7-13)15-10-26(24,25)11-16(15)21/h2-5,13,15-16H,6-11H2,1H3,(H,19,23)/t15-,16+/m1/s1
InChIKeyRZXUUADKCXKBHW-CVEARBPZSA-N
XLogP1.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-methyl-N-(2-methylphenyl)piperidine-1-carboxamide
CID 6460442
N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583
(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076709
[(4aR,7aS)-4-(5-methyl-1,3-oxazole-4-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
CID 70762297
2-N-tert-butyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230177
[(4aR,7aS)-4-(1-methylpyrazole-4-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
CID 70757424
2-N,2-N-dimethyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 53015936
(2R)-N-(2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503119
2-N-cyclopropyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 53015935
(2R)-2-N-cyclopropyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 95051482
2-(2-hydroxy-2-phenylethyl)-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 111578773
1-(cyclohexanecarbonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 113006064

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 70738270) is (4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is Cc1ccccc1NC(=O)N1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is RZXUUADKCXKBHW-CVEARBPZSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-12-4-2-3-5-14(12)19-18(23)21-9-8-20(17(22)13-6-7-13)15-10-26(24,25)11-16(15)21/h2-5,13,15-16H,6-11H2,1H3,(H,19,23)/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70738270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).