N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide

C29H31N7O2S — CID 143292883

IUPACN-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide
SMILESCC(C)(C)c1ccc2nc3sc(C(=O)NCCN)cc3cc2c1.Nc1nccnc1C(=O)Nc1ccccc1
InChIInChI=1S/C18H21N3OS.C11H10N4O/c1-18(2,3)13-4-5-14-11(9-13)8-12-10-15(23-17(12)21-14)16(22)20-7-6-19;12-10-9(13-6-7-14-10)11(16)15-8-4-2-1-3-5-8/h4-5,8-10H,6-7,19H2,1-3H3,(H,20,22);1-7H,(H2,12,14)(H,15,16)
InChIKeySOMSNMBSPWUUPG-UHFFFAOYSA-N
MW541.68 g/mol
LogP4.75
Rot. Bonds5

About N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide

N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide (PubChem CID 143292883) has the molecular formula C29H31N7O2S and a molecular weight of 541.68 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide
PubChem CID143292883
Molecular FormulaC29H31N7O2S
Molecular Weight541.68 g/mol
Exact Mass541.23
IUPAC NameN-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide
SMILESCC(C)(C)c1ccc2nc3sc(C(=O)NCCN)cc3cc2c1.Nc1nccnc1C(=O)Nc1ccccc1
InChIInChI=1S/C18H21N3OS.C11H10N4O/c1-18(2,3)13-4-5-14-11(9-13)8-12-10-15(23-17(12)21-14)16(22)20-7-6-19;12-10-9(13-6-7-14-10)11(16)15-8-4-2-1-3-5-8/h4-5,8-10H,6-7,19H2,1-3H3,(H,20,22);1-7H,(H2,12,14)(H,15,16)
InChIKeySOMSNMBSPWUUPG-UHFFFAOYSA-N
XLogP4.75
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide (CID 143292883) is N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide is CC(C)(C)c1ccc2nc3sc(C(=O)NCCN)cc3cc2c1.Nc1nccnc1C(=O)Nc1ccccc1.
What is the InChIKey of N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide?
The InChIKey is SOMSNMBSPWUUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS.C11H10N4O/c1-18(2,3)13-4-5-14-11(9-13)8-12-10-15(23-17(12)21-14)16(22)20-7-6-19;12-10-9(13-6-7-14-10)11(16)15-8-4-2-1-3-5-8/h4-5,8-10H,6-7,19H2,1-3H3,(H,20,22);1-7H,(H2,12,14)(H,15,16).
What are the key properties of N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide?
N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide has a molecular weight of 541.68 g/mol, XLogP of 4.75, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-amino-N-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 143292883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).