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

C19H25FN2O3S — CID 70723530

IUPAC1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone
SMILESCc1cc(CC(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F
InChIInChI=1S/C19H25FN2O3S/c1-13-8-15(4-5-16(13)20)9-19(23)22-7-6-21(10-14-2-3-14)17-11-26(24,25)12-18(17)22/h4-5,8,14,17-18H,2-3,6-7,9-12H2,1H3/t17-,18+/m1/s1
InChIKeyJEVHIRYPXDGDPN-MSOLQXFVSA-N
MW380.49 g/mol
LogP1.40
Rot. Bonds4

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

1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone (PubChem CID 70723530) has the molecular formula C19H25FN2O3S and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone
PubChem CID70723530
Molecular FormulaC19H25FN2O3S
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Name1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone
SMILESCc1cc(CC(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F
InChIInChI=1S/C19H25FN2O3S/c1-13-8-15(4-5-16(13)20)9-19(23)22-7-6-21(10-14-2-3-14)17-11-26(24,25)12-18(17)22/h4-5,8,14,17-18H,2-3,6-7,9-12H2,1H3/t17-,18+/m1/s1
InChIKeyJEVHIRYPXDGDPN-MSOLQXFVSA-N
XLogP1.40
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone?
The IUPAC name of 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone (CID 70723530) is 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone.
What is the SMILES notation for 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone?
The canonical SMILES for 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone is Cc1cc(CC(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F.
What is the InChIKey of 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone?
The InChIKey is JEVHIRYPXDGDPN-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H25FN2O3S/c1-13-8-15(4-5-16(13)20)9-19(23)22-7-6-21(10-14-2-3-14)17-11-26(24,25)12-18(17)22/h4-5,8,14,17-18H,2-3,6-7,9-12H2,1H3/t17-,18+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone?
1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone has a molecular weight of 380.49 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone is sourced from PubChem (CID 70723530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).