N-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide

C30H30N6O2S — CID 143756042

IUPACN-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
SMILESCC[C@@H](NC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1)c1cccc(NC(=O)c2nccnc2N)c1
InChIInChI=1S/C30H30N6O2S/c1-5-22(17-7-6-8-21(15-17)34-28(38)25-26(31)33-12-11-32-25)35-27(37)24-16-19-13-18-14-20(30(2,3)4)9-10-23(18)36-29(19)39-24/h6-16,22H,5H2,1-4H3,(H2,31,33)(H,34,38)(H,35,37)/t22-/m1/s1
InChIKeyHEJFNXGXJVUOEY-JOCHJYFZSA-N
MW538.68 g/mol
LogP6.25
Rot. Bonds6

About N-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide

N-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide (PubChem CID 143756042) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is N-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
PubChem CID143756042
Molecular FormulaC30H30N6O2S
Molecular Weight538.68 g/mol
Exact Mass538.22
IUPAC NameN-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
SMILESCC[C@@H](NC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1)c1cccc(NC(=O)c2nccnc2N)c1
InChIInChI=1S/C30H30N6O2S/c1-5-22(17-7-6-8-21(15-17)34-28(38)25-26(31)33-12-11-32-25)35-27(37)24-16-19-13-18-14-20(30(2,3)4)9-10-23(18)36-29(19)39-24/h6-16,22H,5H2,1-4H3,(H2,31,33)(H,34,38)(H,35,37)/t22-/m1/s1
InChIKeyHEJFNXGXJVUOEY-JOCHJYFZSA-N
XLogP6.25
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide (CID 143756042) is N-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide is CC[C@@H](NC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1)c1cccc(NC(=O)c2nccnc2N)c1.
What is the InChIKey of N-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is HEJFNXGXJVUOEY-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H30N6O2S/c1-5-22(17-7-6-8-21(15-17)34-28(38)25-26(31)33-12-11-32-25)35-27(37)24-16-19-13-18-14-20(30(2,3)4)9-10-23(18)36-29(19)39-24/h6-16,22H,5H2,1-4H3,(H2,31,33)(H,34,38)(H,35,37)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?
N-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 538.68 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]propyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 143756042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).