ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate

C20H19N5O4S2 — CID 70682375

IUPACethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c(C)c(C(N)=O)sc3n12
InChIInChI=1S/C20H19N5O4S2/c1-3-29-13(26)10-30-20-23-22-19-24(9-12-7-5-4-6-8-12)17(28)14-11(2)15(16(21)27)31-18(14)25(19)20/h4-8H,3,9-10H2,1-2H3,(H2,21,27)
InChIKeyISRUHZPZPADAPI-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.22
Rot. Bonds7

About ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate

ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate (PubChem CID 70682375) has the molecular formula C20H19N5O4S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate
PubChem CID70682375
Molecular FormulaC20H19N5O4S2
Molecular Weight457.54 g/mol
Exact Mass457.09
IUPAC Nameethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c(C)c(C(N)=O)sc3n12
InChIInChI=1S/C20H19N5O4S2/c1-3-29-13(26)10-30-20-23-22-19-24(9-12-7-5-4-6-8-12)17(28)14-11(2)15(16(21)27)31-18(14)25(19)20/h4-8H,3,9-10H2,1-2H3,(H2,21,27)
InChIKeyISRUHZPZPADAPI-UHFFFAOYSA-N
XLogP2.22
TPSA121.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate (CID 70682375) is ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c(C)c(C(N)=O)sc3n12.
What is the InChIKey of ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate?
The InChIKey is ISRUHZPZPADAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S2/c1-3-29-13(26)10-30-20-23-22-19-24(9-12-7-5-4-6-8-12)17(28)14-11(2)15(16(21)27)31-18(14)25(19)20/h4-8H,3,9-10H2,1-2H3,(H2,21,27).
What are the key properties of ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate?
ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate has a molecular weight of 457.54 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8-benzyl-4-carbamoyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-12-yl)sulfanyl]acetate is sourced from PubChem (CID 70682375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).