(6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C29H33N7O2S — CID 58749747

IUPAC(6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5cncc(N)n5)c4)cc3cc2C1
InChIInChI=1S/C29H33N7O2S/c1-29(2,3)19-7-8-21-17(10-19)9-18-12-24(39-28(18)36-21)27(38)35-22(13-30)16-5-4-6-20(11-16)33-26(37)23-14-32-15-25(31)34-23/h4-6,9,11-12,14-15,19,22H,7-8,10,13,30H2,1-3H3,(H2,31,34)(H,33,37)(H,35,38)/t19-,22-/m1/s1
InChIKeyYHTVGCVNZOEHPE-DENIHFKCSA-N
MW543.70 g/mol
LogP4.50
Rot. Bonds6

About (6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

(6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 58749747) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is (6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID58749747
Molecular FormulaC29H33N7O2S
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC Name(6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5cncc(N)n5)c4)cc3cc2C1
InChIInChI=1S/C29H33N7O2S/c1-29(2,3)19-7-8-21-17(10-19)9-18-12-24(39-28(18)36-21)27(38)35-22(13-30)16-5-4-6-20(11-16)33-26(37)23-14-32-15-25(31)34-23/h4-6,9,11-12,14-15,19,22H,7-8,10,13,30H2,1-3H3,(H2,31,34)(H,33,37)(H,35,38)/t19-,22-/m1/s1
InChIKeyYHTVGCVNZOEHPE-DENIHFKCSA-N
XLogP4.50
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 58749747) is (6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for (6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for (6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5cncc(N)n5)c4)cc3cc2C1.
What is the InChIKey of (6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is YHTVGCVNZOEHPE-DENIHFKCSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-29(2,3)19-7-8-21-17(10-19)9-18-12-24(39-28(18)36-21)27(38)35-22(13-30)16-5-4-6-20(11-16)33-26(37)23-14-32-15-25(31)34-23/h4-6,9,11-12,14-15,19,22H,7-8,10,13,30H2,1-3H3,(H2,31,34)(H,33,37)(H,35,38)/t19-,22-/m1/s1.
What are the key properties of (6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
(6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 543.70 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 58749747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).