ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate

C19H19ClN2O4S — CID 59381668

IUPACethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate
SMILESCCOC(=O)C1CCc2nc3sc4c(c3c(=O)n2CC1)CCC(C=O)=C4Cl
InChIInChI=1S/C19H19ClN2O4S/c1-2-26-19(25)10-4-6-13-21-17-14(18(24)22(13)8-7-10)12-5-3-11(9-23)15(20)16(12)27-17/h9-10H,2-8H2,1H3
InChIKeyFVJXXAVZEMMJQZ-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.07
Rot. Bonds3

About ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate

ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate (PubChem CID 59381668) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate.

Molecular Properties

Compound Nameethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate
PubChem CID59381668
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Nameethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate
SMILESCCOC(=O)C1CCc2nc3sc4c(c3c(=O)n2CC1)CCC(C=O)=C4Cl
InChIInChI=1S/C19H19ClN2O4S/c1-2-26-19(25)10-4-6-13-21-17-14(18(24)22(13)8-7-10)12-5-3-11(9-23)15(20)16(12)27-17/h9-10H,2-8H2,1H3
InChIKeyFVJXXAVZEMMJQZ-UHFFFAOYSA-N
XLogP3.07
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate with MolForge

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Related Compounds

ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate
CID 22520784
ethyl (14R)-16-oxo-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-triene-14-carboxylate
CID 26342275
ethyl 1-(5-chloro-1,2,4-thiadiazol-3-yl)piperidine-4-carboxylate
CID 68775709
ethyl 1-[2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetyl]piperidine-4-carboxylate
CID 112772818
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583899
ethyl (5R,13R)-5-methyl-16-oxo-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-triene-13-carboxylate
CID 26415289
N-cyclopropyl-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520658
ethyl 1-formyloxypiperidine-4-carboxylate
CID 175375218
ethyl 1-[(6-amino-3-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 62892331
ethyl 1-[2-(methylamino)acetyl]piperidine-4-carboxylate
CID 43086020
ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate
CID 53273642
19-thia-2,10-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1(12),2,13(18)-trien-11-one
CID 59381641

Frequently Asked Questions

What is the IUPAC name of ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate?
The IUPAC name of ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate (CID 59381668) is ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate.
What is the SMILES notation for ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate?
The canonical SMILES for ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate is CCOC(=O)C1CCc2nc3sc4c(c3c(=O)n2CC1)CCC(C=O)=C4Cl.
What is the InChIKey of ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate?
The InChIKey is FVJXXAVZEMMJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-2-26-19(25)10-4-6-13-21-17-14(18(24)22(13)8-7-10)12-5-3-11(9-23)15(20)16(12)27-17/h9-10H,2-8H2,1H3.
What are the key properties of ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate?
ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate has a molecular weight of 406.89 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-chloro-15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-6-carboxylate is sourced from PubChem (CID 59381668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).