ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate

C14H16N6O3S — CID 58801591

IUPACethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1nc2c(nc(NC)c3ncn(C)c32)s1
InChIInChI=1S/C14H16N6O3S/c1-4-23-8(22)5-7(21)17-14-18-10-11-9(16-6-20(11)3)12(15-2)19-13(10)24-14/h6H,4-5H2,1-3H3,(H,15,19)(H,17,18,21)
InChIKeyAATUPVFTPKMDQU-UHFFFAOYSA-N
MW348.39 g/mol
LogP1.51
Rot. Bonds5

About ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate

ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate (PubChem CID 58801591) has the molecular formula C14H16N6O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate
PubChem CID58801591
Molecular FormulaC14H16N6O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC Nameethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1nc2c(nc(NC)c3ncn(C)c32)s1
InChIInChI=1S/C14H16N6O3S/c1-4-23-8(22)5-7(21)17-14-18-10-11-9(16-6-20(11)3)12(15-2)19-13(10)24-14/h6H,4-5H2,1-3H3,(H,15,19)(H,17,18,21)
InChIKeyAATUPVFTPKMDQU-UHFFFAOYSA-N
XLogP1.51
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate with MolForge

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Related Compounds

2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol
CID 58801408
4-methoxy-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 58801353
1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone
CID 11222552
ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate
CID 14700276
4-(4-methoxyphenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083879
12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 58801570
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
4-(4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083790
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide
CID 58801443
4-(1H-indol-5-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 58801606
ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate
CID 91356476

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate (CID 58801591) is ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1nc2c(nc(NC)c3ncn(C)c32)s1.
What is the InChIKey of ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate?
The InChIKey is AATUPVFTPKMDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3S/c1-4-23-8(22)5-7(21)17-14-18-10-11-9(16-6-20(11)3)12(15-2)19-13(10)24-14/h6H,4-5H2,1-3H3,(H,15,19)(H,17,18,21).
What are the key properties of ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate?
ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate has a molecular weight of 348.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 58801591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).