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

C19H26N2O3S — CID 70758213

IUPAC[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1
InChIInChI=1S/C19H26N2O3S/c1-13-3-6-16(14(2)9-13)19(22)21-8-7-20(10-15-4-5-15)17-11-25(23,24)12-18(17)21/h3,6,9,15,17-18H,4-5,7-8,10-12H2,1-2H3/t17-,18+/m1/s1
InChIKeyFYOTUZDQRCKCCB-MSOLQXFVSA-N
MW362.50 g/mol
LogP1.64
Rot. Bonds3

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

[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 70758213) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 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]-(2,4-dimethylphenyl)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]-(2,4-dimethylphenyl)methanone
PubChem CID70758213
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1
InChIInChI=1S/C19H26N2O3S/c1-13-3-6-16(14(2)9-13)19(22)21-8-7-20(10-15-4-5-15)17-11-25(23,24)12-18(17)21/h3,6,9,15,17-18H,4-5,7-8,10-12H2,1-2H3/t17-,18+/m1/s1
InChIKeyFYOTUZDQRCKCCB-MSOLQXFVSA-N
XLogP1.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.64
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]-(2,4-dimethylphenyl)methanone with MolForge

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Related Compounds

[(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
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 70767673
[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 133126289
(2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78086513
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 70741985
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethylthiophen-3-yl)methanone
CID 70784042
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 70772567
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 70786602
(2,4-dimethylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877125
(2,4-dimethylphenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60979607
(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70779331
2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid
CID 70759677

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]-(2,4-dimethylphenyl)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]-(2,4-dimethylphenyl)methanone (CID 70758213) is [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,4-dimethylphenyl)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]-(2,4-dimethylphenyl)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]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1.
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]-(2,4-dimethylphenyl)methanone?
The InChIKey is FYOTUZDQRCKCCB-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-13-3-6-16(14(2)9-13)19(22)21-8-7-20(10-15-4-5-15)17-11-25(23,24)12-18(17)21/h3,6,9,15,17-18H,4-5,7-8,10-12H2,1-2H3/t17-,18+/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]-(2,4-dimethylphenyl)methanone?
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 362.50 g/mol, XLogP of 1.64, 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]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 70758213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).