4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile

C16H21N3O3S — CID 72917386

IUPAC4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C16H21N3O3S/c17-9-13-1-3-14(4-2-13)10-19-6-5-18(7-8-20)15-11-23(21,22)12-16(15)19/h1-4,15-16,20H,5-8,10-12H2/t15-,16+/m1/s1
InChIKeyHPFDWKSMJJOFSJ-CVEARBPZSA-N
MW335.43 g/mol
LogP-0.17
Rot. Bonds4

About 4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile

4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile (PubChem CID 72917386) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile
PubChem CID72917386
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C16H21N3O3S/c17-9-13-1-3-14(4-2-13)10-19-6-5-18(7-8-20)15-11-23(21,22)12-16(15)19/h1-4,15-16,20H,5-8,10-12H2/t15-,16+/m1/s1
InChIKeyHPFDWKSMJJOFSJ-CVEARBPZSA-N
XLogP-0.17
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile with MolForge

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Related Compounds

(4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70723526
(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70770899
3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72898799
1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 72854191
4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408270
4-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]benzonitrile
CID 70733057
4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid
CID 70766062
4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149
3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile
CID 78081738
1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744930
4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
CID 18591473

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile (CID 72917386) is 4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of 4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile?
The InChIKey is HPFDWKSMJJOFSJ-CVEARBPZSA-N. The full InChI is InChI=1S/C16H21N3O3S/c17-9-13-1-3-14(4-2-13)10-19-6-5-18(7-8-20)15-11-23(21,22)12-16(15)19/h1-4,15-16,20H,5-8,10-12H2/t15-,16+/m1/s1.
What are the key properties of 4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile?
4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile has a molecular weight of 335.43 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 72917386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).