[(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

C22H26N2O3S — CID 70783165

IUPAC[(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
SMILESCc1ccc(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c2ccccc12
InChIInChI=1S/C22H26N2O3S/c1-15-6-9-19(18-5-3-2-4-17(15)18)22(25)24-11-10-23(12-16-7-8-16)20-13-28(26,27)14-21(20)24/h2-6,9,16,20-21H,7-8,10-14H2,1H3/t20-,21+/m1/s1
InChIKeyCLSLUWJOAQJRFV-RTWAWAEBSA-N
MW398.53 g/mol
LogP2.48
Rot. Bonds3

About [(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

[(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 (PubChem CID 70783165) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 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]-(4-methylnaphthalen-1-yl)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]-(4-methylnaphthalen-1-yl)methanone
PubChem CID70783165
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name[(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
SMILESCc1ccc(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c2ccccc12
InChIInChI=1S/C22H26N2O3S/c1-15-6-9-19(18-5-3-2-4-17(15)18)22(25)24-11-10-23(12-16-7-8-16)20-13-28(26,27)14-21(20)24/h2-6,9,16,20-21H,7-8,10-14H2,1H3/t20-,21+/m1/s1
InChIKeyCLSLUWJOAQJRFV-RTWAWAEBSA-N
XLogP2.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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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]-(4-methylnaphthalen-1-yl)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]-(4-methylnaphthalen-1-yl)methanone (CID 70783165) is [(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.
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]-(4-methylnaphthalen-1-yl)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]-(4-methylnaphthalen-1-yl)methanone is Cc1ccc(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c2ccccc12.
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]-(4-methylnaphthalen-1-yl)methanone?
The InChIKey is CLSLUWJOAQJRFV-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15-6-9-19(18-5-3-2-4-17(15)18)22(25)24-11-10-23(12-16-7-8-16)20-13-28(26,27)14-21(20)24/h2-6,9,16,20-21H,7-8,10-14H2,1H3/t20-,21+/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]-(4-methylnaphthalen-1-yl)methanone?
[(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 has a molecular weight of 398.53 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(4-methylnaphthalen-1-yl)methanone is sourced from PubChem (CID 70783165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).