(4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C16H25N5O4S — CID 70747759

IUPAC(4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCCn1ncc(C(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1C
InChIInChI=1S/C16H25N5O4S/c1-5-21-11(2)12(8-17-21)15(22)19-6-7-20(16(23)18(3)4)14-10-26(24,25)9-13(14)19/h8,13-14H,5-7,9-10H2,1-4H3/t13-,14+/m0/s1
InChIKeyKAIXDMOEBRUUPM-UONOGXRCSA-N
MW383.47 g/mol
LogP-0.18
Rot. Bonds2

About (4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70747759) has the molecular formula C16H25N5O4S and a molecular weight of 383.47 g/mol. Its IUPAC name is (4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70747759
Molecular FormulaC16H25N5O4S
Molecular Weight383.47 g/mol
Exact Mass383.16
IUPAC Name(4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCCn1ncc(C(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1C
InChIInChI=1S/C16H25N5O4S/c1-5-21-11(2)12(8-17-21)15(22)19-6-7-20(16(23)18(3)4)14-10-26(24,25)9-13(14)19/h8,13-14H,5-7,9-10H2,1-4H3/t13-,14+/m0/s1
InChIKeyKAIXDMOEBRUUPM-UONOGXRCSA-N
XLogP-0.18
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 70747759) is (4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CCn1ncc(C(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1C.
What is the InChIKey of (4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is KAIXDMOEBRUUPM-UONOGXRCSA-N. The full InChI is InChI=1S/C16H25N5O4S/c1-5-21-11(2)12(8-17-21)15(22)19-6-7-20(16(23)18(3)4)14-10-26(24,25)9-13(14)19/h8,13-14H,5-7,9-10H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of (4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 383.47 g/mol, XLogP of -0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70747759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).