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

C23H26N4O2S — CID 3405952

IUPAC1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
SMILESCc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)c1
InChIInChI=1S/C23H26N4O2S/c1-14-5-4-6-15(13-14)25-22(28)20-19(24)18-16-7-2-3-8-17(16)21(26-23(18)30-20)27-9-11-29-12-10-27/h4-6,13H,2-3,7-12,24H2,1H3,(H,25,28)
InChIKeyBAFUKYGPMNXVRO-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.15
Rot. Bonds3

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

1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide (PubChem CID 3405952) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
PubChem CID3405952
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
SMILESCc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)c1
InChIInChI=1S/C23H26N4O2S/c1-14-5-4-6-15(13-14)25-22(28)20-19(24)18-16-7-2-3-8-17(16)21(26-23(18)30-20)27-9-11-29-12-10-27/h4-6,13H,2-3,7-12,24H2,1H3,(H,25,28)
InChIKeyBAFUKYGPMNXVRO-UHFFFAOYSA-N
XLogP4.15
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
The IUPAC name of 1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide (CID 3405952) is 1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide.
What is the SMILES notation for 1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
The canonical SMILES for 1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide is Cc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)c1.
What is the InChIKey of 1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
The InChIKey is BAFUKYGPMNXVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-14-5-4-6-15(13-14)25-22(28)20-19(24)18-16-7-2-3-8-17(16)21(26-23(18)30-20)27-9-11-29-12-10-27/h4-6,13H,2-3,7-12,24H2,1H3,(H,25,28).
What are the key properties of 1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(3-methylphenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide is sourced from PubChem (CID 3405952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).