ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate

C25H22ClN5O3S2 — CID 2428478

IUPACethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN5O3S2/c1-3-34-24(33)18-13-19(15-7-5-4-6-8-15)35-23(18)27-22(32)21-20(16-9-11-17(26)12-10-16)30-31-14(2)28-29-25(31)36-21/h4-13,20-21,30H,3H2,1-2H3,(H,27,32)/t20-,21+/m1/s1
InChIKeyLYVIEODMNHQKQR-RTWAWAEBSA-N
MW540.07 g/mol
LogP5.54
Rot. Bonds6

About ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 2428478) has the molecular formula C25H22ClN5O3S2 and a molecular weight of 540.07 g/mol. Its IUPAC name is ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID2428478
Molecular FormulaC25H22ClN5O3S2
Molecular Weight540.07 g/mol
Exact Mass539.09
IUPAC Nameethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN5O3S2/c1-3-34-24(33)18-13-19(15-7-5-4-6-8-15)35-23(18)27-22(32)21-20(16-9-11-17(26)12-10-16)30-31-14(2)28-29-25(31)36-21/h4-13,20-21,30H,3H2,1-2H3,(H,27,32)/t20-,21+/m1/s1
InChIKeyLYVIEODMNHQKQR-RTWAWAEBSA-N
XLogP5.54
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.07
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate (CID 2428478) is ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is LYVIEODMNHQKQR-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H22ClN5O3S2/c1-3-34-24(33)18-13-19(15-7-5-4-6-8-15)35-23(18)27-22(32)21-20(16-9-11-17(26)12-10-16)30-31-14(2)28-29-25(31)36-21/h4-13,20-21,30H,3H2,1-2H3,(H,27,32)/t20-,21+/m1/s1.
What are the key properties of ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 540.07 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2428478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).