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

C17H27N5O3S — CID 70735985

IUPAC(4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCCN(CC)C(=O)N1CCN(Cc2cnc(C)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H27N5O3S/c1-4-20(5-2)17(23)22-7-6-21(10-14-8-18-13(3)19-9-14)15-11-26(24,25)12-16(15)22/h8-9,15-16H,4-7,10-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyVTMNHHNEZDXESQ-JKSUJKDBSA-N
MW381.50 g/mol
LogP0.53
Rot. Bonds4

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

(4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70735985) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is (4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70735985
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC Name(4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCCN(CC)C(=O)N1CCN(Cc2cnc(C)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H27N5O3S/c1-4-20(5-2)17(23)22-7-6-21(10-14-8-18-13(3)19-9-14)15-11-26(24,25)12-16(15)22/h8-9,15-16H,4-7,10-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyVTMNHHNEZDXESQ-JKSUJKDBSA-N
XLogP0.53
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-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)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 70735985) is (4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)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,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CCN(CC)C(=O)N1CCN(Cc2cnc(C)nc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is VTMNHHNEZDXESQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-4-20(5-2)17(23)22-7-6-21(10-14-8-18-13(3)19-9-14)15-11-26(24,25)12-16(15)22/h8-9,15-16H,4-7,10-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70735985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).