1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

C17H28N4O3S — CID 70715648

IUPAC1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCCCN1CCN(C(=O)CCc2n[nH]c(C)c2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H28N4O3S/c1-4-7-20-8-9-21(16-11-25(23,24)10-15(16)20)17(22)6-5-14-12(2)13(3)18-19-14/h15-16H,4-11H2,1-3H3,(H,18,19)/t15-,16+/m1/s1
InChIKeyAGMKDWCBQGDUEC-CVEARBPZSA-N
MW368.50 g/mol
LogP0.68
Rot. Bonds5

About 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (PubChem CID 70715648) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
PubChem CID70715648
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCCCN1CCN(C(=O)CCc2n[nH]c(C)c2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H28N4O3S/c1-4-7-20-8-9-21(16-11-25(23,24)10-15(16)20)17(22)6-5-14-12(2)13(3)18-19-14/h15-16H,4-11H2,1-3H3,(H,18,19)/t15-,16+/m1/s1
InChIKeyAGMKDWCBQGDUEC-CVEARBPZSA-N
XLogP0.68
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{3-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole
CID 133136626
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(3-propyl-1H-pyrazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70773483
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 72866077
(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 126443102
N-({(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl}methyl)methanesulfonamide
CID 70779045
5-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-3-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 45199389
N-[2-(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide
CID 45201439
(1,1-dioxidotetrahydro-3-thienyl)[2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]methylamine
CID 45238102
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(3-ethyl-4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 56710629
2-methyl-1-[1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 77901213
N-[3-(3-cyclopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-3-oxopropyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide
CID 91770594
2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 28735993

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (CID 70715648) is 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is CCCN1CCN(C(=O)CCc2n[nH]c(C)c2C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The InChIKey is AGMKDWCBQGDUEC-CVEARBPZSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-4-7-20-8-9-21(16-11-25(23,24)10-15(16)20)17(22)6-5-14-12(2)13(3)18-19-14/h15-16H,4-11H2,1-3H3,(H,18,19)/t15-,16+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one has a molecular weight of 368.50 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is sourced from PubChem (CID 70715648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).