ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C20H21N3O5S — CID 5170740

IUPACethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccc(C(=O)OC)cc2)N3)C1
InChIInChI=1S/C20H21N3O5S/c1-3-28-20(26)23-9-8-13-14(10-23)29-18-15(13)17(24)21-16(22-18)11-4-6-12(7-5-11)19(25)27-2/h4-7,16,22H,3,8-10H2,1-2H3,(H,21,24)
InChIKeyLRKGEOWADUKAHA-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.90
Rot. Bonds3

About ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 5170740) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID5170740
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Nameethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccc(C(=O)OC)cc2)N3)C1
InChIInChI=1S/C20H21N3O5S/c1-3-28-20(26)23-9-8-13-14(10-23)29-18-15(13)17(24)21-16(22-18)11-4-6-12(7-5-11)19(25)27-2/h4-7,16,22H,3,8-10H2,1-2H3,(H,21,24)
InChIKeyLRKGEOWADUKAHA-UHFFFAOYSA-N
XLogP2.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate with MolForge

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Related Compounds

diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
3-benzyl-6-isopropyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2948745
3-benzyl-6,6-dimethyl-2-sulfanyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 1046983
diethyl 2-{[(benzylamino)carbothioyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 2816746
3-benzyl-6-ethyl-6-methyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2870135
Ethyl 2-((1-(4-(tert-butyl)benzamido)-2,2,2-trichloroethyl)amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 3103397
ethyl 4-hydroxy-2-phenyl-1,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate
CID 3236572
2-(1-Benzoylamino-2,2,2-trifluoro-1-trifluoromethyl-ethylamino)-6-methyl-4,5,6,7-tetrahydro-thieno[2,3-c] pyridine-3-carboxylic acid methyl ester
CID 3584091
ethyl 2-(2-fluorophenyl)-4-hydroxy-1,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate
CID 3826713
Ethyl 6-acetyl-2-(2-phenylacetamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 4380208
Ethyl 3-benzyl-1-(2-(dimethylamino)ethyl)-5-methyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 8072033
Methyl 5-methyl-4-phenyl-2-[(piperidin-1-ylcarbonothioyl)amino]thiophene-3-carboxylate
CID 19653703

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The IUPAC name of ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 5170740) is ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccc(C(=O)OC)cc2)N3)C1.
What is the InChIKey of ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is LRKGEOWADUKAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-3-28-20(26)23-9-8-13-14(10-23)29-18-15(13)17(24)21-16(22-18)11-4-6-12(7-5-11)19(25)27-2/h4-7,16,22H,3,8-10H2,1-2H3,(H,21,24).
What are the key properties of ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxycarbonylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 5170740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).