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

C17H18F2N2O4S — CID 70722898

IUPAC[(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(C(=O)c2ccc(F)c(F)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H18F2N2O4S/c18-12-4-3-11(7-13(12)19)17(23)21-6-5-20(16(22)10-1-2-10)14-8-26(24,25)9-15(14)21/h3-4,7,10,14-15H,1-2,5-6,8-9H2/t14-,15+/m1/s1
InChIKeyCEPFPZYZGBHRPV-CABCVRRESA-N
MW384.40 g/mol
LogP0.82
Rot. Bonds2

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

[(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone (PubChem CID 70722898) has the molecular formula C17H18F2N2O4S and a molecular weight of 384.40 g/mol. Its IUPAC name is [(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
PubChem CID70722898
Molecular FormulaC17H18F2N2O4S
Molecular Weight384.40 g/mol
Exact Mass384.10
IUPAC Name[(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(C(=O)c2ccc(F)c(F)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H18F2N2O4S/c18-12-4-3-11(7-13(12)19)17(23)21-6-5-20(16(22)10-1-2-10)14-8-26(24,25)9-15(14)21/h3-4,7,10,14-15H,1-2,5-6,8-9H2/t14-,15+/m1/s1
InChIKeyCEPFPZYZGBHRPV-CABCVRRESA-N
XLogP0.82
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone
CID 70781204
[(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
N-[(3S,4S)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-3,4-difluorobenzamide
CID 95285548
(3,4-difluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 110721410
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
[(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
(3,4-difluorophenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331652
[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone
CID 133139259
5-[(4aR,7aS)-1-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 70786439
[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 133115782
[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 129356913
4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 113003785

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone (CID 70722898) is [(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCN(C(=O)c2ccc(F)c(F)c2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone?
The InChIKey is CEPFPZYZGBHRPV-CABCVRRESA-N. The full InChI is InChI=1S/C17H18F2N2O4S/c18-12-4-3-11(7-13(12)19)17(23)21-6-5-20(16(22)10-1-2-10)14-8-26(24,25)9-15(14)21/h3-4,7,10,14-15H,1-2,5-6,8-9H2/t14-,15+/m1/s1.
What are the key properties of [(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone?
[(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone has a molecular weight of 384.40 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-(3,4-difluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 70722898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).