ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate

C20H20N2O4S — CID 1253022

IUPACethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate
SMILESCCOC(=O)[C@@H]1CCCn2c1nc1cc(-c3ccc(OC)cc3)sc1c2=O
InChIInChI=1S/C20H20N2O4S/c1-3-26-20(24)14-5-4-10-22-18(14)21-15-11-16(27-17(15)19(22)23)12-6-8-13(25-2)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3/t14-/m1/s1
InChIKeyCRXBWPCIYWSKOR-CQSZACIVSA-N
MW384.46 g/mol
LogP3.57
Rot. Bonds4

About ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate

ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate (PubChem CID 1253022) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate.

Molecular Properties

Compound Nameethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate
PubChem CID1253022
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Nameethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate
SMILESCCOC(=O)[C@@H]1CCCn2c1nc1cc(-c3ccc(OC)cc3)sc1c2=O
InChIInChI=1S/C20H20N2O4S/c1-3-26-20(24)14-5-4-10-22-18(14)21-15-11-16(27-17(15)19(22)23)12-6-8-13(25-2)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3/t14-/m1/s1
InChIKeyCRXBWPCIYWSKOR-CQSZACIVSA-N
XLogP3.57
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate
CID 3758971
ethyl 2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-10-carboxylate
CID 2840804
6-(4-methoxyphenyl)-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 7636696
3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117152080
6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 51582551
N-(cyclohexylmethyl)-2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 55409251
6-(4-methoxyphenyl)-2-[(2-methylpiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135971015
ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 66608236
ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 66608063
ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 125041941
ethyl (3R)-1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperidine-3-carboxylate
CID 26201452
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675

Frequently Asked Questions

What is the IUPAC name of ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate?
The IUPAC name of ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate (CID 1253022) is ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate.
What is the SMILES notation for ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate?
The canonical SMILES for ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate is CCOC(=O)[C@@H]1CCCn2c1nc1cc(-c3ccc(OC)cc3)sc1c2=O.
What is the InChIKey of ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate?
The InChIKey is CRXBWPCIYWSKOR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-3-26-20(24)14-5-4-10-22-18(14)21-15-11-16(27-17(15)19(22)23)12-6-8-13(25-2)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate?
ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate is sourced from PubChem (CID 1253022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).