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

C16H18N2O3S — CID 26342275

IUPACethyl (14R)-16-oxo-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-triene-14-carboxylate
SMILESCCOC(=O)[C@H]1CCc2nc3sc4c(c3c(=O)n21)CCCC4
InChIInChI=1S/C16H18N2O3S/c1-2-21-16(20)10-7-8-12-17-14-13(15(19)18(10)12)9-5-3-4-6-11(9)22-14/h10H,2-8H2,1H3/t10-/m1/s1
InChIKeyGGPPVZHJJBBXJU-SNVBAGLBSA-N
MW318.40 g/mol
LogP2.39
Rot. Bonds2

About 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

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 (PubChem CID 26342275) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (14R)-16-oxo-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-triene-14-carboxylate
PubChem CID26342275
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl (14R)-16-oxo-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-triene-14-carboxylate
SMILESCCOC(=O)[C@H]1CCc2nc3sc4c(c3c(=O)n21)CCCC4
InChIInChI=1S/C16H18N2O3S/c1-2-21-16(20)10-7-8-12-17-14-13(15(19)18(10)12)9-5-3-4-6-11(9)22-14/h10H,2-8H2,1H3/t10-/m1/s1
InChIKeyGGPPVZHJJBBXJU-SNVBAGLBSA-N
XLogP2.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate
CID 23790231
diethyl 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanedioate
CID 3135960
ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate
CID 39968441
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 28694894
11-ethyl-10-hydrazinyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 913257
2-(chloromethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2113474
3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39148539
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
ethyl 2-(3-oxo-8-thia-4,5,6-triazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)acetate
CID 57341693
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 4571002
ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate
CID 8014448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1CCc2nc3sc4c(c3c(=O)n21)CCCC4.
What is the InChIKey of 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?
The InChIKey is GGPPVZHJJBBXJU-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-2-21-16(20)10-7-8-12-17-14-13(15(19)18(10)12)9-5-3-4-6-11(9)22-14/h10H,2-8H2,1H3/t10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 318.40 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26342275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).