[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone

C18H24N2O4S — CID 70767673

IUPAC[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone
SMILESCc1c(O)cccc1C(=O)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H24N2O4S/c1-12-14(3-2-4-17(12)21)18(22)20-8-7-19(9-13-5-6-13)15-10-25(23,24)11-16(15)20/h2-4,13,15-16,21H,5-11H2,1H3/t15-,16+/m1/s1
InChIKeySMWFQBWPBNSSNV-CVEARBPZSA-N
MW364.47 g/mol
LogP1.03
Rot. Bonds3

About [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone

[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone (PubChem CID 70767673) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone
PubChem CID70767673
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone
SMILESCc1c(O)cccc1C(=O)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H24N2O4S/c1-12-14(3-2-4-17(12)21)18(22)20-8-7-19(9-13-5-6-13)15-10-25(23,24)11-16(15)20/h2-4,13,15-16,21H,5-11H2,1H3/t15-,16+/m1/s1
InChIKeySMWFQBWPBNSSNV-CVEARBPZSA-N
XLogP1.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone with MolForge

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Related Compounds

2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid
CID 70759677
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-methylnaphthalen-1-yl)methanone
CID 70783165
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,4-dimethylphenyl)methanone
CID 70758213
[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxyphenyl)methanone
CID 133116243
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 70741985
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethylthiophen-3-yl)methanone
CID 70784042
[4-(cyclopropylmethyl)piperazin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82829563
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethylphenyl)methanone
CID 72941364
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 70786602
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-hydroxy-2-methylphenyl)methanone
CID 82829954
(4aS,7aR)-1-(2-hydroxybenzoyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70741667
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylsulfanylphenyl)methanone
CID 72863516

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone?
The IUPAC name of [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone (CID 70767673) is [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone?
The canonical SMILES for [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone is Cc1c(O)cccc1C(=O)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone?
The InChIKey is SMWFQBWPBNSSNV-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-12-14(3-2-4-17(12)21)18(22)20-8-7-19(9-13-5-6-13)15-10-25(23,24)11-16(15)20/h2-4,13,15-16,21H,5-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone?
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone has a molecular weight of 364.47 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone is sourced from PubChem (CID 70767673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).