ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate

C16H15BrN2O4S — CID 51688989

IUPACethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2c3cc(Br)ccc3O[C@]1(C)N=C1SCC(=O)N12
InChIInChI=1S/C16H15BrN2O4S/c1-3-22-14(21)12-13-9-6-8(17)4-5-10(9)23-16(12,2)18-15-19(13)11(20)7-24-15/h4-6,12-13H,3,7H2,1-2H3/t12-,13-,16+/m1/s1
InChIKeyIYEWVMOQENZOOK-IOASZLSFSA-N
MW411.28 g/mol
LogP2.72
Rot. Bonds2

About ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate

ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate (PubChem CID 51688989) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate.

Molecular Properties

Compound Nameethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate
PubChem CID51688989
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC Nameethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2c3cc(Br)ccc3O[C@]1(C)N=C1SCC(=O)N12
InChIInChI=1S/C16H15BrN2O4S/c1-3-22-14(21)12-13-9-6-8(17)4-5-10(9)23-16(12,2)18-15-19(13)11(20)7-24-15/h4-6,12-13H,3,7H2,1-2H3/t12-,13-,16+/m1/s1
InChIKeyIYEWVMOQENZOOK-IOASZLSFSA-N
XLogP2.72
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate with MolForge

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Related Compounds

Ethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido(2,1-B)(1,3)thiazine-7-carboxylate
CID 3239577
Methyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido(2,1-B)(1,3)thiazine-7-carboxylate
CID 3238157
ethyl (9R)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 5771423
2-Methoxyethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido(2,1-B)(1,3)thiazine-7-carboxylate
CID 3238862
Benzyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-B][1,3]thiazine-7-carboxylate
CID 3762287
Methyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-2,3-dihydro-5H-(1,3)thiazolo(3,2-A)pyrimidine-6-carboxylate
CID 3793269
Isobutyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido(2,1-B)(1,3)thiazine-7-carboxylate
CID 4984198
Isopropyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-B][1,3]thiazine-7-carboxylate
CID 3674500
Allyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido(2,1-B)(1,3)thiazine-7-carboxylate
CID 3778990
Methyl 5-methyl-1-oxo-1,2,5,11-tetrahydro-5,11-methanobenzo[g]thiazolo[2,3-d][1,3,5]oxadiazocine-13-carboxylate
CID 3936437
ethyl 1~2~-[4-methoxybenzylidene]-1~7~methyl-1~6~,1~7~-dihydro-1~3~(1~2~H)-oxo-3(1,2)-benza-2-oxa-1(5,7)-1~5~H-[1,3]thiazolo[3,2-a]pyrimidinacyclopropaphane-1~6~-carboxylate
CID 5293806
(Z)-methyl 5-methyl-2-((5-methylfuran-2-yl)methylene)-1-oxo-1,2,5,11-tetrahydro-5,11-methanobenzo[g]thiazolo[2,3-d][1,3,5]oxadiazocine-13-carboxylate
CID 17376427

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate?
The IUPAC name of ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate (CID 51688989) is ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate.
What is the SMILES notation for ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate?
The canonical SMILES for ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate is CCOC(=O)[C@H]1[C@H]2c3cc(Br)ccc3O[C@]1(C)N=C1SCC(=O)N12.
What is the InChIKey of ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate?
The InChIKey is IYEWVMOQENZOOK-IOASZLSFSA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c1-3-22-14(21)12-13-9-6-8(17)4-5-10(9)23-16(12,2)18-15-19(13)11(20)7-24-15/h4-6,12-13H,3,7H2,1-2H3/t12-,13-,16+/m1/s1.
What are the key properties of ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate?
ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate has a molecular weight of 411.28 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,9S,16S)-4-bromo-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,10-tetraene-16-carboxylate is sourced from PubChem (CID 51688989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).