(4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C18H25FN2O2S — CID 70716525

IUPAC(4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1cc(CN2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F
InChIInChI=1S/C18H25FN2O2S/c1-13-8-15(4-5-16(13)19)10-21-7-6-20(9-14-2-3-14)17-11-24(22,23)12-18(17)21/h4-5,8,14,17-18H,2-3,6-7,9-12H2,1H3/t17-,18+/m1/s1
InChIKeyDXZGABAFIKQVTR-MSOLQXFVSA-N
MW352.48 g/mol
LogP1.83
Rot. Bonds4

About (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70716525) has the molecular formula C18H25FN2O2S and a molecular weight of 352.48 g/mol. Its IUPAC name is (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70716525
Molecular FormulaC18H25FN2O2S
Molecular Weight352.48 g/mol
Exact Mass352.16
IUPAC Name(4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1cc(CN2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F
InChIInChI=1S/C18H25FN2O2S/c1-13-8-15(4-5-16(13)19)10-21-7-6-20(9-14-2-3-14)17-11-24(22,23)12-18(17)21/h4-5,8,14,17-18H,2-3,6-7,9-12H2,1H3/t17-,18+/m1/s1
InChIKeyDXZGABAFIKQVTR-MSOLQXFVSA-N
XLogP1.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70716525) is (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is Cc1cc(CN2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F.
What is the InChIKey of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is DXZGABAFIKQVTR-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H25FN2O2S/c1-13-8-15(4-5-16(13)19)10-21-7-6-20(9-14-2-3-14)17-11-24(22,23)12-18(17)21/h4-5,8,14,17-18H,2-3,6-7,9-12H2,1H3/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 352.48 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70716525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).