ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate

C21H20ClN3O4S — CID 42486062

IUPACethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2cc3c(N)c(C(=O)Nc4cc(Cl)ccc4OC)sc3nc21
InChIInChI=1S/C21H20ClN3O4S/c1-3-29-21(27)12-6-4-10-8-13-16(23)18(30-20(13)25-17(10)12)19(26)24-14-9-11(22)5-7-15(14)28-2/h5,7-9,12H,3-4,6,23H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyFIWFLSTWUGQQRB-GFCCVEGCSA-N
MW445.93 g/mol
LogP4.39
Rot. Bonds5

About ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate

ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate (PubChem CID 42486062) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate
PubChem CID42486062
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Nameethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2cc3c(N)c(C(=O)Nc4cc(Cl)ccc4OC)sc3nc21
InChIInChI=1S/C21H20ClN3O4S/c1-3-29-21(27)12-6-4-10-8-13-16(23)18(30-20(13)25-17(10)12)19(26)24-14-9-11(22)5-7-15(14)28-2/h5,7-9,12H,3-4,6,23H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyFIWFLSTWUGQQRB-GFCCVEGCSA-N
XLogP4.39
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate with MolForge

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Related Compounds

6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23944808
3-amino-N-(2,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23832789
3-amino-7-ethoxy-N-(2-methoxy-5-methylphenyl)thieno[2,3-b]quinoline-2-carboxamide
CID 1146714
N-(5-chloro-2-methoxyphenyl)-2-cyclopropyl-4-methyl-1,3-thiazole-5-carboxamide
CID 110694390
3-amino-N-(2,5-dimethoxyphenyl)-8-ethylthieno[2,3-b]quinoline-2-carboxamide
CID 3231267
3-amino-N-(2,5-dimethoxyphenyl)-6,7-dimethylthieno[2,3-b]quinoline-2-carboxamide
CID 43812053
6-amino-N-(2,4-dimethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 1025275
(6S)-3-amino-N-(2,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1025352
3-amino-N-(3-methoxy-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155816310
3-amino-N-(3-chloro-4-methoxyphenyl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23832692
N-(5-chloro-2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 47208307
6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 171133183

Frequently Asked Questions

What is the IUPAC name of ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate?
The IUPAC name of ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate (CID 42486062) is ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate.
What is the SMILES notation for ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate?
The canonical SMILES for ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate is CCOC(=O)[C@@H]1CCc2cc3c(N)c(C(=O)Nc4cc(Cl)ccc4OC)sc3nc21.
What is the InChIKey of ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate?
The InChIKey is FIWFLSTWUGQQRB-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-3-29-21(27)12-6-4-10-8-13-16(23)18(30-20(13)25-17(10)12)19(26)24-14-9-11(22)5-7-15(14)28-2/h5,7-9,12H,3-4,6,23H2,1-2H3,(H,24,26)/t12-/m1/s1.
What are the key properties of ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate?
ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate has a molecular weight of 445.93 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (12R)-6-amino-5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-12-carboxylate is sourced from PubChem (CID 42486062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).