ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate

C22H22N4O3S — CID 5297522

IUPACethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1
InChIInChI=1S/C22H22N4O3S/c1-2-29-22(28)13-3-5-14(6-4-13)24-20(27)19-17(23)15-11-16-18(25-21(15)30-19)12-7-9-26(16)10-8-12/h3-6,11-12H,2,7-10,23H2,1H3,(H,24,27)
InChIKeyPEWHPHIJNNDLKF-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.00
Rot. Bonds4

About ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate

ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate (PubChem CID 5297522) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate
PubChem CID5297522
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Nameethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1
InChIInChI=1S/C22H22N4O3S/c1-2-29-22(28)13-3-5-14(6-4-13)24-20(27)19-17(23)15-11-16-18(25-21(15)30-19)12-7-9-26(16)10-8-12/h3-6,11-12H,2,7-10,23H2,1H3,(H,24,27)
InChIKeyPEWHPHIJNNDLKF-UHFFFAOYSA-N
XLogP4.00
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate with MolForge

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Related Compounds

5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
CID 5301033
N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide
CID 2986371
ethyl 3-[(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]benzoate
CID 171133227
ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 46363780
ethyl 4-[[5-(4-methylpiperidin-1-yl)pyrazine-2-carbonyl]amino]benzoate
CID 109275343
3-amino-N-(4-ethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866586
3-amino-N-(4-ethylphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866585
N-(4-acetamidophenyl)-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 23944865
ethyl 4-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]benzoate
CID 7113437
ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109231269
ethyl 3,6-diamino-2-[[3-(trifluoromethyl)phenyl]carbamoyl]thieno[2,3-b]pyridine-5-carboxylate
CID 4281067
3-amino-N-(3,4-dimethylphenyl)-6-ethyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 4196604

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate (CID 5297522) is ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1.
What is the InChIKey of ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate?
The InChIKey is PEWHPHIJNNDLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-2-29-22(28)13-3-5-14(6-4-13)24-20(27)19-17(23)15-11-16-18(25-21(15)30-19)12-7-9-26(16)10-8-12/h3-6,11-12H,2,7-10,23H2,1H3,(H,24,27).
What are the key properties of ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate?
ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate has a molecular weight of 422.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate is sourced from PubChem (CID 5297522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).