methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate

C15H21N3O6S — CID 133121619

IUPACmethyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)CN2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)o1
InChIInChI=1S/C15H21N3O6S/c1-23-15(20)13-3-2-10(24-13)6-17-14(19)7-18-5-4-16-11-8-25(21,22)9-12(11)18/h2-3,11-12,16H,4-9H2,1H3,(H,17,19)/t11-,12+/m1/s1
InChIKeyKCKAXLBXOMNHFQ-NEPJUHHUSA-N
MW371.42 g/mol
LogP-1.25
Rot. Bonds5

About methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate

methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate (PubChem CID 133121619) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate
PubChem CID133121619
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Namemethyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)CN2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)o1
InChIInChI=1S/C15H21N3O6S/c1-23-15(20)13-3-2-10(24-13)6-17-14(19)7-18-5-4-16-11-8-25(21,22)9-12(11)18/h2-3,11-12,16H,4-9H2,1H3,(H,17,19)/t11-,12+/m1/s1
InChIKeyKCKAXLBXOMNHFQ-NEPJUHHUSA-N
XLogP-1.25
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate 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

N-[[1-(5-ethylfuran-2-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 51079365
(5-Ethylfuran-2-yl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 53623661
5-methyl-N-(2-thiomorpholin-4-ylsulfonylethyl)furan-2-carboxamide
CID 56782886
(4aS*,7aR*)-1-(5-methoxy-2-furoyl)-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70705671
(4aS*,7aR*)-N-ethyl-4-[(5-propyl-2-furyl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70732352
(4aS*,7aR*)-1-[5-(methoxymethyl)-2-furoyl]-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70734738
(4aS*,7aR*)-1-[5-(methoxymethyl)-2-furoyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70736431
(4aS*,7aR*)-1-(2-furoyl)-4-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70751748
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[5-(methoxymethyl)-2-furoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70762054
(4aR*,7aS*)-1-(2-methoxyethyl)-4-[5-(methoxymethyl)-2-furoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70777274
(6R,7R)-3-ethenyl-7-[[5-(ethoxymethyl)furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172447228
(6R,7R)-3-ethenyl-7-[[5-(methoxymethyl)furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172448339

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate (CID 133121619) is methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CNC(=O)CN2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)o1.
What is the InChIKey of methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate?
The InChIKey is KCKAXLBXOMNHFQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-23-15(20)13-3-2-10(24-13)6-17-14(19)7-18-5-4-16-11-8-25(21,22)9-12(11)18/h2-3,11-12,16H,4-9H2,1H3,(H,17,19)/t11-,12+/m1/s1.
What are the key properties of methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate?
methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate has a molecular weight of 371.42 g/mol, XLogP of -1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 133121619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).