1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide

C24H28N4O3S — CID 3512516

IUPAC1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1
InChIInChI=1S/C24H28N4O3S/c1-2-31-16-9-7-15(8-10-16)26-23(29)21-20(25)19-17-5-3-4-6-18(17)22(27-24(19)32-21)28-11-13-30-14-12-28/h7-10H,2-6,11-14,25H2,1H3,(H,26,29)
InChIKeyHOFMJFDVESSMKR-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.24
Rot. Bonds5

About 1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide

1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide (PubChem CID 3512516) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
PubChem CID3512516
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1
InChIInChI=1S/C24H28N4O3S/c1-2-31-16-9-7-15(8-10-16)26-23(29)21-20(25)19-17-5-3-4-6-18(17)22(27-24(19)32-21)28-11-13-30-14-12-28/h7-10H,2-6,11-14,25H2,1H3,(H,26,29)
InChIKeyHOFMJFDVESSMKR-UHFFFAOYSA-N
XLogP4.24
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
The IUPAC name of 1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide (CID 3512516) is 1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide.
What is the SMILES notation for 1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
The canonical SMILES for 1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide is CCOc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1.
What is the InChIKey of 1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
The InChIKey is HOFMJFDVESSMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-2-31-16-9-7-15(8-10-16)26-23(29)21-20(25)19-17-5-3-4-6-18(17)22(27-24(19)32-21)28-11-13-30-14-12-28/h7-10H,2-6,11-14,25H2,1H3,(H,26,29).
What are the key properties of 1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(4-ethoxyphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide is sourced from PubChem (CID 3512516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).