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

C16H18N2O3S2 — CID 26415289

IUPACethyl (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
SMILESCCOC(=O)[C@H]1Cn2c(nc3sc4c(c3c2=O)CC[C@@H](C)C4)S1
InChIInChI=1S/C16H18N2O3S2/c1-3-21-15(20)11-7-18-14(19)12-9-5-4-8(2)6-10(9)22-13(12)17-16(18)23-11/h8,11H,3-7H2,1-2H3/t8-,11-/m1/s1
InChIKeyRCVMCTDIKRMJQT-LDYMZIIASA-N
MW350.47 g/mol
LogP2.62
Rot. Bonds2

About 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

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 (PubChem CID 26415289) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID26415289
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1Cn2c(nc3sc4c(c3c2=O)CC[C@@H](C)C4)S1
InChIInChI=1S/C16H18N2O3S2/c1-3-21-15(20)11-7-18-14(19)12-9-5-4-8(2)6-10(9)22-13(12)17-16(18)23-11/h8,11H,3-7H2,1-2H3/t8-,11-/m1/s1
InChIKeyRCVMCTDIKRMJQT-LDYMZIIASA-N
XLogP2.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3150775
(7R)-2-hydrazinyl-3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 750278
ethyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetate
CID 733185
2-[(7S)-2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 2608773
ethyl 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3200162
ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 93122809
ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3555998
2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4813209
ethyl 4-[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]piperazine-1-carboxylate
CID 46642324
(7R)-3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733644
3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 2944829
1-O-ethyl 4-O-[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] (E)-but-2-enedioate
CID 7766518

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1Cn2c(nc3sc4c(c3c2=O)CC[C@@H](C)C4)S1.
What is the InChIKey of 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?
The InChIKey is RCVMCTDIKRMJQT-LDYMZIIASA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-3-21-15(20)11-7-18-14(19)12-9-5-4-8(2)6-10(9)22-13(12)17-16(18)23-11/h8,11H,3-7H2,1-2H3/t8-,11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 350.47 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26415289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).