ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate

C20H20N2O2S — CID 981016

IUPACethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccccc3)c3c(c2c1N)CCCC3
InChIInChI=1S/C20H20N2O2S/c1-2-24-20(23)18-16(21)15-13-10-6-7-11-14(13)17(22-19(15)25-18)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11,21H2,1H3
InChIKeyPTQHWIHEIMMCPR-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.60
Rot. Bonds3

About ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate

ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate (PubChem CID 981016) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
PubChem CID981016
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Nameethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccccc3)c3c(c2c1N)CCCC3
InChIInChI=1S/C20H20N2O2S/c1-2-24-20(23)18-16(21)15-13-10-6-7-11-14(13)17(22-19(15)25-18)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11,21H2,1H3
InChIKeyPTQHWIHEIMMCPR-UHFFFAOYSA-N
XLogP4.60
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-amino-5-propyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 914223
1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CID 930416
ethyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3440881
1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]-2-(dimethylamino)ethanone
CID 170895631
ethyl 5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carboxylate
CID 1241263
ethyl 1-amino-5-(3,5-dimethylpyrazol-1-yl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 51039335
ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 1390732
ethyl 3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 15681722
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 1069989
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
ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 10649541

Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate (CID 981016) is ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate is CCOC(=O)c1sc2nc(-c3ccccc3)c3c(c2c1N)CCCC3.
What is the InChIKey of ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
The InChIKey is PTQHWIHEIMMCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-2-24-20(23)18-16(21)15-13-10-6-7-11-14(13)17(22-19(15)25-18)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11,21H2,1H3.
What are the key properties of ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate is sourced from PubChem (CID 981016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).