(4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C20H28N2O3S — CID 50751728

IUPAC(4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1cccc(N2C(=O)CN(C3CCCCCC3)[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C20H28N2O3S/c1-15-7-6-10-17(11-15)22-19-14-26(24,25)13-18(19)21(12-20(22)23)16-8-4-2-3-5-9-16/h6-7,10-11,16,18-19H,2-5,8-9,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyQFNWLIBIQGZLCD-RBUKOAKNSA-N
MW376.52 g/mol
LogP2.53
Rot. Bonds2

About (4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

(4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 50751728) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is (4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID50751728
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name(4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1cccc(N2C(=O)CN(C3CCCCCC3)[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C20H28N2O3S/c1-15-7-6-10-17(11-15)22-19-14-26(24,25)13-18(19)21(12-20(22)23)16-8-4-2-3-5-9-16/h6-7,10-11,16,18-19H,2-5,8-9,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyQFNWLIBIQGZLCD-RBUKOAKNSA-N
XLogP2.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 50751728) is (4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is Cc1cccc(N2C(=O)CN(C3CCCCCC3)[C@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of (4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is QFNWLIBIQGZLCD-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-15-7-6-10-17(11-15)22-19-14-26(24,25)13-18(19)21(12-20(22)23)16-8-4-2-3-5-9-16/h6-7,10-11,16,18-19H,2-5,8-9,12-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of (4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 376.52 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 50751728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).