6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

C22H24FN5O2S — CID 11992340

IUPAC6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCC)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C22H24FN5O2S/c1-2-30-20-9-8-15(12-19(20)23)18-14-26-22-27-16-6-5-7-17(13-16)31(24,29)11-4-3-10-25-21(18)28-22/h5-9,12-14,24H,2-4,10-11H2,1H3,(H2,25,26,27,28)
InChIKeyPWWJJAGYRQGFEE-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.04
Rot. Bonds3

About 6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (PubChem CID 11992340) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.

Molecular Properties

Compound Name6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
PubChem CID11992340
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCC)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C22H24FN5O2S/c1-2-30-20-9-8-15(12-19(20)23)18-14-26-22-27-16-6-5-7-17(13-16)31(24,29)11-4-3-10-25-21(18)28-22/h5-9,12-14,24H,2-4,10-11H2,1H3,(H2,25,26,27,28)
InChIKeyPWWJJAGYRQGFEE-UHFFFAOYSA-N
XLogP5.04
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine
CID 5271326
Diaryl amine derivative 1
CID 71515733
(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739918
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{3-fluoro-5-[(S-methyl-sulfonimidoyl)methyl]phenyl}pyrimidin-2-amine
CID 71515731
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide
CID 91800601
N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
CID 166629667
4-(2-methoxyphenyl)-N-(3-methylsulfonylphenyl)pyrimidin-2-amine
CID 49830632
(rac)-5-Fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{3-[(S-methylsulfonimidoyl)methyl]phenyl}-pyrimidin-2-amine
CID 71515605
5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 71515669
[[3-[[5-Fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 71515672
(rac)-N-{3-[(S-Ethylsulfonimidoyl)methyl]phenyl}-5-fluoro-4-(4-fluoro-2-methoxyphenyl)-pyrimidin-2-amine
CID 71515734

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
The IUPAC name of 6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (CID 11992340) is 6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.
What is the SMILES notation for 6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
The canonical SMILES for 6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCC)c(F)c2)Nc2cccc1c2.
What is the InChIKey of 6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
The InChIKey is PWWJJAGYRQGFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-2-30-20-9-8-15(12-19(20)23)18-14-26-22-27-16-6-5-7-17(13-16)31(24,29)11-4-3-10-25-21(18)28-22/h5-9,12-14,24H,2-4,10-11H2,1H3,(H2,25,26,27,28).
What are the key properties of 6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide has a molecular weight of 441.53 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-3-fluorophenyl)-13-imino-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is sourced from PubChem (CID 11992340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).