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

C13H20ClN5O3S — CID 70719070

IUPAC1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCc2nc(Cl)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H20ClN5O3S/c1-2-18-5-6-19(10-8-23(21,22)7-9(10)18)12(20)4-3-11-15-13(14)17-16-11/h9-10H,2-8H2,1H3,(H,15,16,17)/t9-,10+/m1/s1
InChIKeyJFUKDSVMVKWMMP-ZJUUUORDSA-N
MW361.86 g/mol
LogP-0.28
Rot. Bonds4

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

1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one (PubChem CID 70719070) has the molecular formula C13H20ClN5O3S and a molecular weight of 361.86 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one
PubChem CID70719070
Molecular FormulaC13H20ClN5O3S
Molecular Weight361.86 g/mol
Exact Mass361.10
IUPAC Name1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCc2nc(Cl)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H20ClN5O3S/c1-2-18-5-6-19(10-8-23(21,22)7-9(10)18)12(20)4-3-11-15-13(14)17-16-11/h9-10H,2-8H2,1H3,(H,15,16,17)/t9-,10+/m1/s1
InChIKeyJFUKDSVMVKWMMP-ZJUUUORDSA-N
XLogP-0.28
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72884330
(4aR*,7aS*)-N,N-dimethyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72904801
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18134327
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 64511974
2-amino-N-methyl-4-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butanamide
CID 64519408
3-{3-[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine
CID 70712087
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70718389
(4aR*,7aS*)-N,N-dimethyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70726696
(4aS*,7aR*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70736793
1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propan-1-one
CID 70774232
(4aR*,7aS*)-1-isobutyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70778232
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70779408

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one (CID 70719070) is 1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one is CCN1CCN(C(=O)CCc2nc(Cl)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one?
The InChIKey is JFUKDSVMVKWMMP-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20ClN5O3S/c1-2-18-5-6-19(10-8-23(21,22)7-9(10)18)12(20)4-3-11-15-13(14)17-16-11/h9-10H,2-8H2,1H3,(H,15,16,17)/t9-,10+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one?
1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one has a molecular weight of 361.86 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one is sourced from PubChem (CID 70719070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).