[(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

C17H24N2O3S2 — CID 70784042

IUPAC[(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
SMILESCCc1cc(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cs1
InChIInChI=1S/C17H24N2O3S2/c1-2-14-7-13(9-23-14)17(20)19-6-5-18(8-12-3-4-12)15-10-24(21,22)11-16(15)19/h7,9,12,15-16H,2-6,8,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyKRTRJDYGSYLYDE-CVEARBPZSA-N
MW368.52 g/mol
LogP1.64
Rot. Bonds4

About [(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

[(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 (PubChem CID 70784042) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 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]-(5-ethylthiophen-3-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]-(5-ethylthiophen-3-yl)methanone
PubChem CID70784042
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC Name[(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
SMILESCCc1cc(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cs1
InChIInChI=1S/C17H24N2O3S2/c1-2-14-7-13(9-23-14)17(20)19-6-5-18(8-12-3-4-12)15-10-24(21,22)11-16(15)19/h7,9,12,15-16H,2-6,8,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyKRTRJDYGSYLYDE-CVEARBPZSA-N
XLogP1.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 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]-(3,4-dimethoxyphenyl)methanone
CID 70741985
1-[(4aR,7aS)-6,6-dioxo-4-(5-propylthiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70716407
[(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
[(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
[(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)-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)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 70762788
2H-benzotriazol-5-yl-(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78081320
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone
CID 70752901
1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72903507
7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 133121361
1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one
CID 70704976

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]-(5-ethylthiophen-3-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]-(5-ethylthiophen-3-yl)methanone (CID 70784042) is [(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.
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]-(5-ethylthiophen-3-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]-(5-ethylthiophen-3-yl)methanone is CCc1cc(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cs1.
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]-(5-ethylthiophen-3-yl)methanone?
The InChIKey is KRTRJDYGSYLYDE-CVEARBPZSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c1-2-14-7-13(9-23-14)17(20)19-6-5-18(8-12-3-4-12)15-10-24(21,22)11-16(15)19/h7,9,12,15-16H,2-6,8,10-11H2,1H3/t15-,16+/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]-(5-ethylthiophen-3-yl)methanone?
[(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 has a molecular weight of 368.52 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(5-ethylthiophen-3-yl)methanone is sourced from PubChem (CID 70784042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).