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

C30H35N7O2S — CID 58749894

IUPAC(6R)-N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5nccnc5N)c4)cc3cc2C1
InChIInChI=1S/C30H35N7O2S/c1-4-30(2,3)20-8-9-22-18(13-20)12-19-15-24(40-29(19)37-22)27(38)36-23(16-31)17-6-5-7-21(14-17)35-28(39)25-26(32)34-11-10-33-25/h5-7,10-12,14-15,20,23H,4,8-9,13,16,31H2,1-3H3,(H2,32,34)(H,35,39)(H,36,38)/t20-,23-/m1/s1
InChIKeyIJVMAAZDTOQQIR-NFBKMPQASA-N
MW557.72 g/mol
LogP4.89
Rot. Bonds8

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

(6R)-N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 58749894) has the molecular formula C30H35N7O2S and a molecular weight of 557.72 g/mol. Its IUPAC name is (6R)-N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(6R)-N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID58749894
Molecular FormulaC30H35N7O2S
Molecular Weight557.72 g/mol
Exact Mass557.26
IUPAC Name(6R)-N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5nccnc5N)c4)cc3cc2C1
InChIInChI=1S/C30H35N7O2S/c1-4-30(2,3)20-8-9-22-18(13-20)12-19-15-24(40-29(19)37-22)27(38)36-23(16-31)17-6-5-7-21(14-17)35-28(39)25-26(32)34-11-10-33-25/h5-7,10-12,14-15,20,23H,4,8-9,13,16,31H2,1-3H3,(H2,32,34)(H,35,39)(H,36,38)/t20-,23-/m1/s1
InChIKeyIJVMAAZDTOQQIR-NFBKMPQASA-N
XLogP4.89
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6R)-N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-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-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 58749894) is (6R)-N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for (6R)-N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for (6R)-N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5nccnc5N)c4)cc3cc2C1.
What is the InChIKey of (6R)-N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is IJVMAAZDTOQQIR-NFBKMPQASA-N. The full InChI is InChI=1S/C30H35N7O2S/c1-4-30(2,3)20-8-9-22-18(13-20)12-19-15-24(40-29(19)37-22)27(38)36-23(16-31)17-6-5-7-21(14-17)35-28(39)25-26(32)34-11-10-33-25/h5-7,10-12,14-15,20,23H,4,8-9,13,16,31H2,1-3H3,(H2,32,34)(H,35,39)(H,36,38)/t20-,23-/m1/s1.
What are the key properties of (6R)-N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
(6R)-N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 557.72 g/mol, XLogP of 4.89, 8 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-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 58749894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).