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

C16H23N5O4S — CID 70718389

IUPAC1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C16H23N5O4S/c1-10-17-14(19-18-10)4-5-15(22)20-6-7-21(16(23)11-2-3-11)13-9-26(24,25)8-12(13)20/h11-13H,2-9H2,1H3,(H,17,18,19)/t12-,13+/m0/s1
InChIKeyYOJPFZWLLPDJCN-QWHCGFSZSA-N
MW381.46 g/mol
LogP-0.71
Rot. Bonds4

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

1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 70718389) has the molecular formula C16H23N5O4S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
PubChem CID70718389
Molecular FormulaC16H23N5O4S
Molecular Weight381.46 g/mol
Exact Mass381.15
IUPAC Name1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C16H23N5O4S/c1-10-17-14(19-18-10)4-5-15(22)20-6-7-21(16(23)11-2-3-11)13-9-26(24,25)8-12(13)20/h11-13H,2-9H2,1H3,(H,17,18,19)/t12-,13+/m0/s1
InChIKeyYOJPFZWLLPDJCN-QWHCGFSZSA-N
XLogP-0.71
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-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*)-1-(cyclopropylmethyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72897473
(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-butan-2-yl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18134359
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 18144183
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 18144184
N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18158310
N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30472506
N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 30472508
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 64511974
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (CID 70718389) is 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is Cc1nc(CCC(=O)N2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1.
What is the InChIKey of 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is YOJPFZWLLPDJCN-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23N5O4S/c1-10-17-14(19-18-10)4-5-15(22)20-6-7-21(16(23)11-2-3-11)13-9-26(24,25)8-12(13)20/h11-13H,2-9H2,1H3,(H,17,18,19)/t12-,13+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 381.46 g/mol, XLogP of -0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-4-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 70718389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).