6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

C23H21N3O2S — CID 1314962

IUPAC6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCCc1ccccc1NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCC3
InChIInChI=1S/C23H21N3O2S/c1-2-13-7-3-4-9-15(13)25-22(27)21-20(24)19-18(17-11-6-12-28-17)14-8-5-10-16(14)26-23(19)29-21/h3-4,6-7,9,11-12H,2,5,8,10,24H2,1H3,(H,25,27)
InChIKeyHYJFSVDAVPVFKV-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.44
Rot. Bonds4

About 6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 1314962) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID1314962
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCCc1ccccc1NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCC3
InChIInChI=1S/C23H21N3O2S/c1-2-13-7-3-4-9-15(13)25-22(27)21-20(24)19-18(17-11-6-12-28-17)14-8-5-10-16(14)26-23(19)29-21/h3-4,6-7,9,11-12H,2,5,8,10,24H2,1H3,(H,25,27)
InChIKeyHYJFSVDAVPVFKV-UHFFFAOYSA-N
XLogP5.44
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(2,5-dimethylphenyl)-4-(furan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1042903
butyl 3-amino-4-(furan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 4521595
3-amino-N-(2-methylphenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 3373769
6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 171133147
6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
CID 4600062
3-amino-N-(2-ethylphenyl)-6-(4-methylphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3165582
ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 1069989
3-amino-N-(2-ethylphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866587
benzyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 5167661
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 23476263
ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate
CID 1049198
3-amino-N-(2-ethylphenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 1209422

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 1314962) is 6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is CCc1ccccc1NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCC3.
What is the InChIKey of 6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is HYJFSVDAVPVFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-2-13-7-3-4-9-15(13)25-22(27)21-20(24)19-18(17-11-6-12-28-17)14-8-5-10-16(14)26-23(19)29-21/h3-4,6-7,9,11-12H,2,5,8,10,24H2,1H3,(H,25,27).
What are the key properties of 6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 1314962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).