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

C22H23BrN4O2S — CID 2979637

IUPAC1-amino-N-(4-bromophenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
SMILESNc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3
InChIInChI=1S/C22H23BrN4O2S/c23-13-5-7-14(8-6-13)25-21(28)19-18(24)17-15-3-1-2-4-16(15)20(26-22(17)30-19)27-9-11-29-12-10-27/h5-8H,1-4,9-12,24H2,(H,25,28)
InChIKeyWYKZDINNKKGTAP-UHFFFAOYSA-N
MW487.42 g/mol
LogP4.61
Rot. Bonds3

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

1-amino-N-(4-bromophenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide (PubChem CID 2979637) has the molecular formula C22H23BrN4O2S and a molecular weight of 487.42 g/mol. Its IUPAC name is 1-amino-N-(4-bromophenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-amino-N-(4-bromophenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
PubChem CID2979637
Molecular FormulaC22H23BrN4O2S
Molecular Weight487.42 g/mol
Exact Mass486.07
IUPAC Name1-amino-N-(4-bromophenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
SMILESNc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3
InChIInChI=1S/C22H23BrN4O2S/c23-13-5-7-14(8-6-13)25-21(28)19-18(24)17-15-3-1-2-4-16(15)20(26-22(17)30-19)27-9-11-29-12-10-27/h5-8H,1-4,9-12,24H2,(H,25,28)
InChIKeyWYKZDINNKKGTAP-UHFFFAOYSA-N
XLogP4.61
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(4-bromophenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
The IUPAC name of 1-amino-N-(4-bromophenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide (CID 2979637) is 1-amino-N-(4-bromophenyl)-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-bromophenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
The canonical SMILES for 1-amino-N-(4-bromophenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide is Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3.
What is the InChIKey of 1-amino-N-(4-bromophenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
The InChIKey is WYKZDINNKKGTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2S/c23-13-5-7-14(8-6-13)25-21(28)19-18(24)17-15-3-1-2-4-16(15)20(26-22(17)30-19)27-9-11-29-12-10-27/h5-8H,1-4,9-12,24H2,(H,25,28).
What are the key properties of 1-amino-N-(4-bromophenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
1-amino-N-(4-bromophenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide has a molecular weight of 487.42 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(4-bromophenyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide is sourced from PubChem (CID 2979637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).